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2-{1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
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ChemBase ID:
370065
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Molecular Formular:
C21H29N5O
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Molecular Mass:
367.48786
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Monoisotopic Mass:
367.23721057
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SMILES and InChIs
SMILES:
c1(n(nc(n1)CC(=O)N)C1CCCCC1)CN1CC(CC1)c1ccccc1
Canonical SMILES:
NC(=O)Cc1nn(c(n1)CN1CCC(C1)c1ccccc1)C1CCCCC1
InChI:
InChI=1S/C21H29N5O/c22-19(27)13-20-23-21(26(24-20)18-9-5-2-6-10-18)15-25-12-11-17(14-25)16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,22,27)
InChIKey:
ALKRMCBAGUCAJP-UHFFFAOYSA-N
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Cite this record
CBID:370065 http://www.chembase.cn/molecule-370065.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
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IUPAC Traditional name
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2-{1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl}acetamide
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Synonyms
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2-{1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
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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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15.97614
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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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0.77455235
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LogD (pH = 7.4)
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2.476762
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Log P
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2.9336915
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Molar Refractivity
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117.9177 cm3
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Polarizability
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40.903397 Å3
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Polar Surface Area
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77.04 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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4
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H Donor
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1
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Log P
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2.47
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LOG S
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-3.99
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Polar Surface Area
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77.04 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent