5-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 740731
• 分子式: C11H12ClN5O2
• 平均质量: 281.69828
• 单一同位素质量: 281.06795233
• SMILES: c1(C(=O)NC(c2nc([nH]n2)C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C11H12ClN5O2/c1-5(9-15-6(2)16-17-9)14-11(19)8-3-7(12)4-13-10(8)18/h3-5H,1-2H3,(H,13,18)(H,14,19)(H,15,16,17)
• InChIKey: MIEJDOFKDISDRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816939
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33879623
• LogD (pH = 7.4): 0.32365626
• Log P: 0.33928496
• 摩尔折射率: 71.4741 cm^3
• 极化性: 25.939394 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -1.78
• LOG S: -1.04
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3