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1-[cyclohexyl(methyl)amino]-3-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
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ChemBase ID:
605383
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Molecular Formular:
C24H38N4O2
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Molecular Mass:
414.58412
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Monoisotopic Mass:
414.29947648
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SMILES and InChIs
SMILES:
n1[nH]c(c(c1C)CCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1)C
Canonical SMILES:
OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1c(C)n[nH]c1C
InChI:
InChI=1S/C24H38N4O2/c1-18-23(19(2)27-26-18)13-14-25-15-20-9-7-8-12-24(20)30-17-22(29)16-28(3)21-10-5-4-6-11-21/h7-9,12,21-22,25,29H,4-6,10-11,13-17H2,1-3H3,(H,26,27)
InChIKey:
XBXPBXMKECDDQO-UHFFFAOYSA-N
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Cite this record
CBID:605383 http://www.chembase.cn/molecule-605383.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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1-[cyclohexyl(methyl)amino]-3-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
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IUPAC Traditional name
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1-[cyclohexyl(methyl)amino]-3-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
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Synonyms
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1-[cyclohexyl(methyl)amino]-3-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
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Acid pKa
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14.076873
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-3.3173826
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LogD (pH = 7.4)
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-0.85047007
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Log P
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3.2097533
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Molar Refractivity
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123.5612 cm3
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Polarizability
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47.738476 Å3
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Polar Surface Area
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73.41 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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3.3
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LOG S
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-3.62
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Polar Surface Area
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73.41 Å2
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Rotatable Bonds
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11
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent