1-ethyl-N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 771502
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H20N4O2/c1-3-22-12-9-16(13-18(22)24)19(25)21(2)14-15-5-7-17(8-6-15)23-11-4-10-20-23/h4-13H,3,14H2,1-2H3
• InChIKey: SICWOHILLXWKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• 别名: 1-ethyl-N-methyl-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2-dihydro-4-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4830433
• LogD (pH = 7.4): 1.4831002
• Log P: 1.4831009
• 摩尔折射率: 98.2797 cm^3
• 极化性: 37.020878 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.9
• LOG S: -2.42
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5