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

• ChemBase编号: 334411
• 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)NCCCc1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C17H24N6O/c18-13-6-8-15(9-7-13)23-12-16(21-22-23)17(24)20-11-3-5-14-4-1-2-10-19-14/h1-2,4,10,12-13,15H,3,5-9,11,18H2,(H,20,24)/t13-,15+
• InChIKey: HTDBGHHULWHKID-OTVXOJSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7478285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1752312
• LogD (pH = 7.4): -1.8402878
• Log P: 0.72947025
• 摩尔折射率: 102.6506 cm^3
• 极化性: 35.099007 Å^3
• 极化表面积: 98.72 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: 2
• Log P: -0.21
• LOG S: -1.43
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6