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

• ChemBase编号: 480285
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCCc1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C18H26N6O/c19-14-7-9-16(10-8-14)24-13-17(22-23-24)18(25)21-12-4-2-6-15-5-1-3-11-20-15/h1,3,5,11,13-14,16H,2,4,6-10,12,19H2,(H,21,25)/t14-,16+
• InChIKey: SJANRBRWMKRIET-FZNQNYSPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.015897
• LogD (pH = 7.4): -1.4016042
• Log P: 1.1740582
• 摩尔折射率: 107.2516 cm^3
• 极化性: 36.8631 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.25
• LOG S: -1.92
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7