N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 701363
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H25N7O/c1-12-6-7-19-16(10-12)20-8-9-21-17(25)15-11-24(23-22-15)14-4-2-13(18)3-5-14/h6-7,10-11,13-14H,2-5,8-9,18H2,1H3,(H,19,20)(H,21,25)/t13-,14+
• InChIKey: HLLTZMYQYMMJPL-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -2.0828464
• Log P: 0.7779209
• 摩尔折射率: 108.7433 cm^3
• 极化性: 36.174297 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.732129
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4339561

Provided by Chembridge

• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3