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

• ChemBase ID: 471760
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1cn(nc1)C)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C21H27N5O3/c1-24(10-9-14-12-22-25(2)13-14)20(28)15-3-8-19-18(11-15)23-21(29)26(19)16-4-6-17(27)7-5-16/h3,8,11-13,16-17,27H,4-7,9-10H2,1-2H3,(H,23,29)/t16-,17-
• InChIKey: QERYWEWFZFPXTE-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3418455
• LogD (pH = 7.4): 1.3419443
• Log P: 1.3419476
• Molar Refractivity: 122.9372 cm^3
• Polarizability: 41.253418 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -3.22
• Polar Surface Area: 96.15 Å^2
• Rotatable Bonds: 5