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

• ChemBase编号: 681234
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-23-17(10-11-20-23)16(12-26-2)22-19(25)14-8-9-15(21-18(14)24)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BGTWCKVDVGPXPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.107814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4037586
• LogD (pH = 7.4): 0.40311438
• Log P: 0.40386885
• 摩尔折射率: 110.6288 cm^3
• 极化性: 37.041294 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.12
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6