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

• ChemBase编号: 317650
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1cc(=O)[nH]c(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C18H17FN4O2/c1-11-7-13(8-16(24)21-11)18(25)23(2)10-14-9-20-22-17(14)12-3-5-15(19)6-4-12/h3-9H,10H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: NEVDRJYUNGTSGC-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-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.873656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0328794
• LogD (pH = 7.4): 1.0328505
• Log P: 1.0329835
• 摩尔折射率: 95.0093 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