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

• ChemBase编号: 760799
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(n[nH]c1CNC(=O)[C@H](CC)C)c1ccncc1
• Canonical SMILES: CC[C@@H](C(=O)NCc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C13H17N5O/c1-3-9(2)13(19)15-8-11-16-12(18-17-11)10-4-6-14-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,19)(H,16,17,18)/t9-/m0/s1
• InChIKey: CGLWUYNWHYRUOY-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.764119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5374095
• LogD (pH = 7.4): 1.3900383
• Log P: 1.5408691
• 摩尔折射率: 83.2203 cm^3
• 极化性: 27.890532 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.73
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4