1-(cyclohexylmethyl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 383185
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nnn(c1)CC1CCCCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H26N6O2/c1-24-17-9-8-15(10-18(17)25(2)20(24)28)11-21-19(27)16-13-26(23-22-16)12-14-6-4-3-5-7-14/h8-10,13-14H,3-7,11-12H2,1-2H3,(H,21,27)
• InChIKey: HVSGUAFYRUNGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.581315
• LogD (pH = 7.4): 2.5812957
• Log P: 2.5813155
• 摩尔折射率: 117.4477 cm^3
• 极化性: 39.76318 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.96
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 5