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

• ChemBase编号: 464084
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H20N4O3/c1-12(14-9-15(22-21-14)13-7-5-4-6-8-13)23(2)19(25)16-10-17(24)18(26-3)11-20-16/h4-12H,1-3H3,(H,20,24)(H,21,22)
• InChIKey: KQMCOWPDKHMBBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.653791
• LogD (pH = 7.4): 1.6479151
• Log P: 1.6539104
• 摩尔折射率: 100.5413 cm^3
• 极化性: 38.384293 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.17
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5