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

• ChemBase编号: 375489
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C20H21FN4O2/c1-13-9-14(2)24(4)20(27)18(13)19(26)23(3)11-15-10-22-25(12-15)17-7-5-16(21)6-8-17/h5-10,12H,11H2,1-4H3
• InChIKey: UFZAVQUXVWJTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,4,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,1,4,6-tetramethyl-2-oxopyridine-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,4,6-tetramethyl-2-oxo-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): 1.8665864
• LogD (pH = 7.4): 1.8666177
• Log P: 1.8666182
• 摩尔折射率: 103.9237 cm^3
• 极化性: 38.527267 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4