1-ethyl-N,4,6-trimethyl-2-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 662532
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-5-24-16(3)12-15(2)19(21(24)27)20(26)23(4)14-17-8-6-9-18(13-17)25-11-7-10-22-25/h6-13H,5,14H2,1-4H3
• InChIKey: HLCPGXCBJKULQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,4,6-trimethyl-2-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N,4,6-trimethyl-2-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 1-ethyl-N,4,6-trimethyl-2-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0806668
• LogD (pH = 7.4): 2.0807235
• Log P: 2.0807242
• 摩尔折射率: 108.4559 cm^3
• 极化性: 40.706455 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: 2.13
• LOG S: -3.68
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5