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

• ChemBase编号: 342292
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)n(ccc1)C)C(=O)Nc1c(Sc2c([nH]nc2C)C)cccc1
• Canonical SMILES: Cc1[nH]nc(c1Sc1ccccc1NC(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-16(12(2)21-20-11)25-15-9-5-4-8-14(15)19-17(23)13-7-6-10-22(3)18(13)24/h4-10H,1-3H3,(H,19,23)(H,20,21)
• InChIKey: HLVSZOYJORSUIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.291662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0846822
• LogD (pH = 7.4): 2.0859265
• Log P: 2.085948
• 摩尔折射率: 103.4063 cm^3
• 极化性: 37.389885 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.85
• LOG S: -3.37
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4