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

• ChemBase编号: 450280
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: CC(N(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-9(2)21(8-12-6-18-20(5)7-12)16(23)13-10(3)14(17)11(4)19-15(13)22/h6-7,9H,8H2,1-5H3,(H,19,22)
• InChIKey: PRVXTGGWVJUIHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1241544
• LogD (pH = 7.4): 1.1222086
• Log P: 1.124261
• 摩尔折射率: 103.2359 cm^3
• 极化性: 34.077854 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.3
• LOG S: -3.22
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4