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

• ChemBase ID: 332606
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1n[nH]c(c1)COC)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C21H27N5O4/c1-25(11-14-10-15(12-30-2)24-23-14)20(28)13-3-8-19-18(9-13)22-21(29)26(19)16-4-6-17(27)7-5-16/h3,8-10,16-17,27H,4-7,11-12H2,1-2H3,(H,22,29)(H,23,24)/t16-,17-
• InChIKey: RMFGNCYCVWUWFX-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.73083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8068218
• LogD (pH = 7.4): 0.8068398
• Log P: 0.80686
• Molar Refractivity: 113.8886 cm^3
• Polarizability: 42.049183 Å^3
• Polar Surface Area: 110.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.61
• LOG S: -3.57
• Polar Surface Area: 116.24 Å^2
• Rotatable Bonds: 6