N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 677113
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C18H17FN4O2/c1-11-3-8-15(17(24)21-11)18(25)23(2)10-13-9-20-22-16(13)12-4-6-14(19)7-5-12/h3-9H,10H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: OCFZFNDZRDEBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.692304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1850682
• LogD (pH = 7.4): 1.1849726
• Log P: 1.1851728
• 摩尔折射率: 95.0844 cm^3
• 极化性: 35.509884 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4