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

• ChemBase编号: 636914
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H25N7O/c1-3-13(15-18-8-10(2)19-15)20-16(24)14-9-23(22-21-14)12-6-4-11(17)5-7-12/h8-9,11-13H,3-7,17H2,1-2H3,(H,18,19)(H,20,24)/t11-,12+,13?
• InChIKey: PFUFITWJRQPNQI-FUNVUKJBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778392
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.920202
• LogD (pH = 7.4): -2.0682802
• Log P: 0.52131605
• 摩尔折射率: 101.7665 cm^3
• 极化性: 34.59863 Å^3
• 极化表面积: 114.51 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: 3
• Log P: -0.45
• LOG S: -2.54
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5