N-[(2,6-dimethylpyridin-4-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 862447
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1cc(nc(c1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cc(C)nc(c1)C
• InChI: InChI=1S/C17H24N6O/c1-11-7-13(8-12(2)20-11)9-19-17(24)16-10-23(22-21-16)15-5-3-14(18)4-6-15/h7-8,10,14-15H,3-6,9,18H2,1-2H3,(H,19,24)/t14-,15+
• InChIKey: UTQMODIKEWYXFO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4308167
• LogD (pH = 7.4): -2.2303364
• Log P: 0.37822008
• 摩尔折射率: 102.9014 cm^3
• 极化性: 34.946014 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -1.76
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4