(4S)-4-acetamido-4-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase编号: 472536
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1c(n(nc1c1cnccc1)C)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1C)c1cccnc1)CCC(=O)N
• InChI: InChI=1S/C14H18N6O2/c1-9(21)17-11(5-6-12(15)22)14-18-13(19-20(14)2)10-4-3-7-16-8-10/h3-4,7-8,11H,5-6H2,1-2H3,(H2,15,22)(H,17,21)/t11-/m0/s1
• InChIKey: VOHCXDSIQVQKEN-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.855512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.664113
• LogD (pH = 7.4): -0.6574435
• Log P: -0.65735626
• 摩尔折射率: 101.7404 cm^3
• 极化性: 30.895739 Å^3
• 极化表面积: 115.79 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: -0.95
• LOG S: -1.9
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6