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

• ChemBase编号: 833601
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2[nH]c(=O)n(c2cc1)[C@H]1CC[C@@H](CC1)O)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H29N5O3/c1-13-18(14(2)26(4)24-13)12-25(3)21(29)15-5-10-20-19(11-15)23-22(30)27(20)16-6-8-17(28)9-7-16/h5,10-11,16-17,28H,6-9,12H2,1-4H3,(H,23,30)/t16-,17-
• InChIKey: KUXHWIPTIUNEEX-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3821462
• LogD (pH = 7.4): 1.3841898
• Log P: 1.3842179
• 摩尔折射率: 127.9234 cm^3
• 极化性: 42.931896 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -3.83
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 4