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

• ChemBase编号: 820908
• 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)NCCNc1ncccc1C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H25N7O/c1-12-3-2-8-19-16(12)20-9-10-21-17(25)15-11-24(23-22-15)14-6-4-13(18)5-7-14/h2-3,8,11,13-14H,4-7,9-10,18H2,1H3,(H,19,20)(H,21,25)/t13-,14+
• InChIKey: VHBRUVAYBZPODJ-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732119
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3299403
• LogD (pH = 7.4): -1.9593093
• Log P: 0.7779767
• 摩尔折射率: 108.7433 cm^3
• 极化性: 36.175865 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• 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