N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 363175
• 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)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c21-16-6-8-17(9-7-16)27-13-19(24-25-27)20(28)23-18(12-26-11-10-22-14-26)15-4-2-1-3-5-15/h1-5,10-11,13-14,16-18H,6-9,12,21H2,(H,23,28)/t16-,17+,18?
• InChIKey: OWPPZJKABVJJPZ-JWTNVVGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.811177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0817888
• LogD (pH = 7.4): -1.3293911
• Log P: 1.3148327
• 摩尔折射率: 117.486 cm^3
• 极化性: 40.55976 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: 0.44
• LOG S: -2.34
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6