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

• ChemBase编号: 314166
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N7O/c1-26-18-6-3-2-5-16(18)23-19(26)7-4-12-22-20(28)17-13-27(25-24-17)15-10-8-14(21)9-11-15/h2-3,5-6,13-15H,4,7-12,21H2,1H3,(H,22,28)/t14-,15+
• InChIKey: TZSKWQMARKYZEQ-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5927545
• LogD (pH = 7.4): -1.1232917
• Log P: 1.4487695
• 摩尔折射率: 118.4639 cm^3
• 极化性: 42.06252 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6