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

• ChemBase编号: 854734
• 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)NCCCNc1cnccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C17H25N7O/c18-13-4-6-15(7-5-13)24-12-16(22-23-24)17(25)21-10-2-9-20-14-3-1-8-19-11-14/h1,3,8,11-13,15,20H,2,4-7,9-10,18H2,(H,21,25)/t13-,15+
• InChIKey: BFSNAFHAALYSAJ-OTVXOJSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747388
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4342113
• LogD (pH = 7.4): -2.8432028
• Log P: -0.26775214
• 摩尔折射率: 108.254 cm^3
• 极化性: 36.25098 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.66
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7