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5-[(2-methoxyethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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ChemBase ID:
320192
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Molecular Formular:
C20H28N4O2
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Molecular Mass:
356.46192
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Monoisotopic Mass:
356.22122616
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)C)CCC(C2)NCCOC)C(=O)NCCc1ccccc1
Canonical SMILES:
COCCNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
InChI:
InChI=1S/C20H28N4O2/c1-24-18-9-8-16(21-12-13-26-2)14-17(18)19(23-24)20(25)22-11-10-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3,(H,22,25)
InChIKey:
MYDKTSXRNPPZOV-UHFFFAOYSA-N
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Cite this record
CBID:320192 http://www.chembase.cn/molecule-320192.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(2-methoxyethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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IUPAC Traditional name
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5-[(2-methoxyethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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5-[(2-methoxyethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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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)
Acid pKa
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14.291602
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.0960188
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LogD (pH = 7.4)
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0.30321097
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Log P
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1.9827594
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Molar Refractivity
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114.5909 cm3
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Polarizability
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39.239933 Å3
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Polar Surface Area
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68.18 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.8
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LOG S
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-4.47
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Polar Surface Area
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68.18 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent