N,5,6-trimethyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 313350
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-12-10-16(19(25)21-13(12)2)20(26)24(4)14(3)17-11-18(23-22-17)15-8-6-5-7-9-15/h5-11,14H,1-4H3,(H,21,25)(H,22,23)
• InChIKey: NJEJMPHTHDVTKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.875869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9360232
• LogD (pH = 7.4): 1.9359357
• Log P: 1.9360682
• 摩尔折射率: 103.1217 cm^3
• 极化性: 39.54129 Å^3
• 极化表面积: 78.09 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: 1.64
• LOG S: -3.16
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4