N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 660298
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)Cc1ccc(n2nnnc2C)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H18N6O2/c1-11-8-12(2)22(17(25)9-11)19-16(24)10-14-4-6-15(7-5-14)23-13(3)18-20-21-23/h4-9H,10H2,1-3H3,(H,19,24)
• InChIKey: FQCNIHLBSBUPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.802774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86765593
• LogD (pH = 7.4): 0.8661567
• Log P: 0.8676754
• 摩尔折射率: 97.1098 cm^3
• 极化性: 35.21237 Å^3
• 极化表面积: 93.01 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: 1.05
• LOG S: -2.56
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 4