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

• ChemBase编号: 573023
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H26N8O/c21-16-6-8-17(9-7-16)28-12-19(25-26-28)20(29)24-18(15-4-2-1-3-5-15)10-11-27-14-22-13-23-27/h1-5,12-14,16-18H,6-11,21H2,(H,24,29)/t16-,17+,18?
• InChIKey: JXKQMXYGQDLZCZ-JWTNVVGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.830265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8547894
• LogD (pH = 7.4): -1.5666107
• Log P: 1.013199
• 摩尔折射率: 132.5774 cm^3
• 极化性: 41.525772 Å^3
• 极化表面积: 116.54 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: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.55
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 7