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

• ChemBase编号: 598114
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1c([nH]nc1C)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(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H29N5O3/c1-13-18(14(2)25-24-13)10-11-26(3)21(29)15-4-9-20-19(12-15)23-22(30)27(20)16-5-7-17(28)8-6-16/h4,9,12,16-17,28H,5-8,10-11H2,1-3H3,(H,23,30)(H,24,25)/t16-,17-
• InChIKey: WSRFNHDMPBTMCL-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(trans-4-hydroxycyclohexyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.735456
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.54581
• LogD (pH = 7.4): 1.5491582
• Log P: 1.549203
• 摩尔折射率: 117.4624 cm^3
• 极化性: 43.01217 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -3.79
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5