1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 782525
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCc1c[nH]nc1)C)c2)CC1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C24H31N5O2/c1-27(12-11-18-14-25-26-15-18)23(30)19-9-10-21-22(13-19)28(16-17-7-8-17)24(31)29(21)20-5-3-2-4-6-20/h9-10,13-15,17,20H,2-8,11-12,16H2,1H3,(H,25,26)
• InChIKey: RODSXTUXJWCQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4304256
• LogD (pH = 7.4): 3.4305649
• Log P: 3.4305668
• Molar Refractivity: 121.1096 cm^3
• Polarizability: 45.4797 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -5.7
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 7