5-chloro-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 618013
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H15ClN4O2/c18-13-8-15(17(24)20-10-13)16(23)19-7-6-12-9-21-22(11-12)14-4-2-1-3-5-14/h1-5,8-11H,6-7H2,(H,19,23)(H,20,24)
• InChIKey: FPFROTBIEUGEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-2-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.238243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6282775
• LogD (pH = 7.4): 1.6228478
• Log P: 1.6283877
• 摩尔折射率: 93.284 cm^3
• 极化性: 35.18609 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.39
• LOG S: -2.03
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5