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

• ChemBase编号: 718575
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCn1nc(cc1C)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)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27N5O3/c1-13-11-14(2)25(24-13)10-9-22-20(28)15-3-8-19-18(12-15)23-21(29)26(19)16-4-6-17(27)7-5-16/h3,8,11-12,16-17,27H,4-7,9-10H2,1-2H3,(H,22,28)(H,23,29)/t16-,17-
• InChIKey: MERHYRWYUFITQM-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730262
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2348101
• LogD (pH = 7.4): 1.2377499
• Log P: 1.2377895
• 摩尔折射率: 122.5031 cm^3
• 极化性: 41.178764 Å^3
• 极化表面积: 99.49 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: 1.38
• LOG S: -4.09
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 5