N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 392765
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C16H15N5O2/c1-11-8-12(2)20(15(22)9-11)18-16(23)14-10-17-19-21(14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,23)
• InChIKey: BOPHSLKQDRTYPV-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)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3519614
• LogD (pH = 7.4): 1.3517156
• Log P: 1.3519647
• 摩尔折射率: 88.279 cm^3
• 极化性: 32.264175 Å^3
• 极化表面积: 80.12 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: 1.43
• LOG S: -2.68
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3