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

• ChemBase编号: 844900
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H18N4O2/c1-13(20-18(24)14-8-9-17(23)21(2)12-14)15-6-3-4-7-16(15)22-11-5-10-19-22/h3-13H,1-2H3,(H,20,24)
• InChIKey: MCWXOVYMBFQNKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.125146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3191346
• LogD (pH = 7.4): 1.3191912
• Log P: 1.3191919
• 摩尔折射率: 93.0532 cm^3
• 极化性: 35.17987 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: 1.45
• LOG S: -2.79
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4