N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 632851
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(c(c(cn1)C(NC(=O)c1c[nH]c(=O)cc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H20N4O2/c1-14(25-22(28)17-10-11-21(27)23-12-17)19-13-24-26(15(19)2)20-9-5-7-16-6-3-4-8-18(16)20/h3-14H,1-2H3,(H,23,27)(H,25,28)
• InChIKey: YDUOWRMFLLWBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2844574
• LogD (pH = 7.4): 2.2843032
• Log P: 2.284554
• 摩尔折射率: 109.7564 cm^3
• 极化性: 42.6286 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4