1-cyclohexyl-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 605707
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)c1nnn(c1)C1CCCCC1)C(C)C
• Canonical SMILES: CC(C(c1nc2c([nH]1)ccc(c2)C)NC(=O)c1nnn(c1)C1CCCCC1)C
• InChI: InChI=1S/C21H28N6O/c1-13(2)19(20-22-16-10-9-14(3)11-17(16)23-20)24-21(28)18-12-27(26-25-18)15-7-5-4-6-8-15/h9-13,15,19H,4-8H2,1-3H3,(H,22,23)(H,24,28)
• InChIKey: ZFHATDFUCKCUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.399459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.093894
• LogD (pH = 7.4): 4.3290915
• Log P: 4.3332458
• 摩尔折射率: 119.3165 cm^3
• 极化性: 42.377422 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -6.31
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4