N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 348331
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H25N7O/c1-14-22-10-11-26(14)17-6-2-15(3-7-17)12-23-20(28)19-13-27(25-24-19)18-8-4-16(21)5-9-18/h2-3,6-7,10-11,13,16,18H,4-5,8-9,12,21H2,1H3,(H,23,28)/t16-,18+
• InChIKey: DGTQTZICCZYMCQ-MAEOIBBWSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.76671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5832853
• LogD (pH = 7.4): -1.4771827
• Log P: 1.2287318
• 摩尔折射率: 128.2644 cm^3
• 极化性: 41.151943 Å^3
• 极化表面积: 103.65 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: 0.76
• LOG S: -2.62
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5