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

• ChemBase编号: 681263
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19ClN4O2/c1-12-16(18(25)22-13(2)17(12)20)19(26)23(3)11-14-5-7-15(8-6-14)24-10-4-9-21-24/h4-10H,11H2,1-3H3,(H,22,25)
• InChIKey: FCQNDLNVJVCWEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0087533
• LogD (pH = 7.4): 2.0067852
• Log P: 2.0088365
• 摩尔折射率: 103.5268 cm^3
• 极化性: 38.859756 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: 1.37
• LOG S: -3.07
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4