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1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
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ChemBase ID:
420177
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Molecular Formular:
C27H38N4O2
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Molecular Mass:
450.61622
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Monoisotopic Mass:
450.29947648
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCOCC1
Canonical SMILES:
CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)c1ccccc1)C(=O)N1CCOCC1
InChI:
InChI=1S/C27H38N4O2/c1-2-31-24-12-11-22(19-23(24)25(29-31)26(32)30-15-17-33-18-16-30)28-20-27(13-7-4-8-14-27)21-9-5-3-6-10-21/h3,5-6,9-10,22,28H,2,4,7-8,11-20H2,1H3
InChIKey:
YHYYDONQDJOPOU-UHFFFAOYSA-N
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Cite this record
CBID:420177 http://www.chembase.cn/molecule-420177.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
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IUPAC Traditional name
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1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
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Synonyms
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1-ethyl-3-(4-morpholinylcarbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
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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)
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.7863736
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LogD (pH = 7.4)
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1.4989393
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Log P
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4.004672
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Molar Refractivity
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143.1377 cm3
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Polarizability
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50.594727 Å3
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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3.4
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LOG S
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-5.62
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent