(4S)-4-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4-acetamidobutanamide

• ChemBase编号: 551721
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1C1CCCCC1)c1ccncc1)CCC(=O)N
• InChI: InChI=1S/C19H26N6O2/c1-13(26)22-16(7-8-17(20)27)19-23-18(14-9-11-21-12-10-14)24-25(19)15-5-3-2-4-6-15/h9-12,15-16H,2-8H2,1H3,(H2,20,27)(H,22,26)/t16-/m0/s1
• InChIKey: NATNQBFKHJSRJA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4-acetamidobutanamide
• IUPAC传统名: (4S)-4-[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-4-acetamidobutanamide
• 别名: (4S)-4-(acetylamino)-4-(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.033688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.038014
• LogD (pH = 7.4): 1.03913
• Log P: 1.0391452
• 摩尔折射率: 122.7546 cm^3
• 极化性: 39.35187 Å^3
• 极化表面积: 115.79 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: 0.93
• LOG S: -2.69
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 7