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

• ChemBase编号: 839253
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-9-13(2)23(16(24)10-12)20-18(25)17-14(3)22(21-19-17)11-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,20,25)
• InChIKey: RETAOUWDZIAQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-(2,4-dimethyl-6-oxopyridin-1-yl)-5-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-benzyl-N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.282383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.083889
• LogD (pH = 7.4): 2.0838394
• Log P: 2.08389
• 摩尔折射率: 108.3335 cm^3
• 极化性: 35.124756 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.92
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4