N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 469805
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)11-17(18-21-12-22-25(18)3)24-20(27)15-9-10-16(23-19(15)26)14-7-5-4-6-8-14/h4-10,12-13,17H,11H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: AAJNNKLNEATYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.108427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6805466
• LogD (pH = 7.4): 1.6798447
• Log P: 1.6805974
• 摩尔折射率: 116.7062 cm^3
• 极化性: 39.144318 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6