2-hydroxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 481622
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1c(nccc1)O)C
• Canonical SMILES: CN(C(=O)c1cccnc1O)Cc1nncn1C(C)C
• InChI: InChI=1S/C13H17N5O2/c1-9(2)18-8-15-16-11(18)7-17(3)13(20)10-5-4-6-14-12(10)19/h4-6,8-9H,7H2,1-3H3,(H,14,19)
• InChIKey: SNNUKMNZRHAVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpyridine-3-carboxamide
• 别名: 2-hydroxy-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 10.014557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.710091
• LogD (pH = 7.4): 0.70919436
• Log P: 0.71023494
• 摩尔折射率: 76.242 cm^3
• 极化性: 27.583784 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.52
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4