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

• ChemBase编号: 864033
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)CNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C14H17ClN4O2/c1-7-5-10(19(4)18-7)6-16-13(20)11-8(2)12(15)9(3)17-14(11)21/h5H,6H2,1-4H3,(H,16,20)(H,17,21)
• InChIKey: DMPHSBHOUGMRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17769957
• LogD (pH = 7.4): 0.17651291
• Log P: 0.17857333
• 摩尔折射率: 93.6408 cm^3
• 极化性: 30.340355 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.69
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3