5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 393985
• 分子式: C11H12ClN5O2S
• 平均质量: 313.76328
• 单一同位素质量: 313.04002333
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C11H12ClN5O2S/c1-6-15-11(17-16-6)20-3-2-13-9(18)7-4-8(12)10(19)14-5-7/h4-5H,2-3H2,1H3,(H,13,18)(H,14,19)(H,15,16,17)
• InChIKey: MJKXTINQNHXNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.304494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.80135274
• LogD (pH = 7.4): 0.75229824
• Log P: 0.80202484
• 摩尔折射率: 79.565 cm^3
• 极化性: 29.018007 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.0
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5