4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzamide

• ChemBase编号: 699360
• 分子式: C15H13N5O
• 平均质量: 279.29662
• 单一同位素质量: 279.11201006
• SMILES: n1(c2nc(c(cc2)c2ccc(C(=O)N)cc2)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1c1ccc(cc1)C(=O)N)n1cnnc1
• InChI: InChI=1S/C15H13N5O/c1-10-13(11-2-4-12(5-3-11)15(16)21)6-7-14(19-10)20-8-17-18-9-20/h2-9H,1H3,(H2,16,21)
• InChIKey: UXUSRBDBKZNCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzamide
• IUPAC传统名: 4-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]benzamide
• 别名: 4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.448696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75749665
• LogD (pH = 7.4): 0.78166246
• Log P: 0.78197956
• 摩尔折射率: 91.1853 cm^3
• 极化性: 30.502172 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.8
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 3