5-chloro-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 536868
• 分子式: C17H15ClN4O2S
• 平均质量: 374.8446
• 单一同位素质量: 374.06042442
• SMILES: c1(Sc2c(NC(=O)c3cc(c(=O)[nH]c3)Cl)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H15ClN4O2S/c1-9-15(10(2)22-21-9)25-14-6-4-3-5-13(14)20-16(23)11-7-12(18)17(24)19-8-11/h3-8H,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: RBJJDHPASMELAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.740093
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3695805
• LogD (pH = 7.4): 2.3690982
• Log P: 2.3708682
• 摩尔折射率: 103.2258 cm^3
• 极化性: 37.423153 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4