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

• ChemBase编号: 484396
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1cc2nnn(c2cc1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H15N5O2/c1-9-6-10(2)20(14(21)7-9)17-15(22)11-4-5-13-12(8-11)16-18-19(13)3/h4-8H,1-3H3,(H,17,22)
• InChIKey: DPOGYWQKAJZUMC-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-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.33
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.1787326
• LogD (pH = 7.4): 1.1787328
• Log P: 1.1787333
• 摩尔折射率: 94.8989 cm^3
• 极化性: 31.258375 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.239131
• 质子受体: 4