5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 700309
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(c2n(ncn2)Cc2ccc(F)cc2)c(=O)c(cn(c1)C(C)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1ncnc1c1cn(cc(c1=O)C(=O)O)C(C)C
• InChI: InChI=1S/C18H17FN4O3/c1-11(2)22-8-14(16(24)15(9-22)18(25)26)17-20-10-21-23(17)7-12-3-5-13(19)6-4-12/h3-6,8-11H,7H2,1-2H3,(H,25,26)
• InChIKey: XDQHMBAEXZIWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1-isopropyl-4-oxopyridine-3-carboxylic acid
• 别名: 5-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5678608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74519616
• LogD (pH = 7.4): -0.6824233
• Log P: 2.6715739
• 摩尔折射率: 104.9886 cm^3
• 极化性: 34.515713 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.65
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5