1-(cyclohexylmethyl)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 768923
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C21H28N6O/c1-14-9-17-18(10-15(14)2)23-20(22-17)13-26(3)21(28)19-12-27(25-24-19)11-16-7-5-4-6-8-16/h9-10,12,16H,4-8,11,13H2,1-3H3,(H,22,23)
• InChIKey: DGJUMOBCLGBMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 120.4957 cm^3
• 极化性: 42.298428 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.949135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5534105
• LogD (pH = 7.4): 3.9212239
• Log P: 3.9290967

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.67