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

• ChemBase编号: 475166
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)C(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-14(2)18-10-9-17(19(25)22-18)20(26)23(3)13-15-5-7-16(8-6-15)24-12-4-11-21-24/h4-12,14H,13H2,1-3H3,(H,22,25)
• InChIKey: AFOWQIKUDXNIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1443143
• LogD (pH = 7.4): 2.1441777
• Log P: 2.1443741
• 摩尔折射率: 103.5242 cm^3
• 极化性: 38.863342 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.01
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5