4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 613501
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)C)O)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H16FN3O2/c1-10-6-14-13(7-18(25)22-16(14)8-17(10)24)15-9-21-23-19(15)11-2-4-12(20)5-3-11/h2-6,8-9,13,24H,7H2,1H3,(H,21,23)(H,22,25)
• InChIKey: CMNTUIYVYJDRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535334
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6270869
• LogD (pH = 7.4): 3.6241076
• Log P: 3.6272595
• 摩尔折射率: 94.5196 cm^3
• 极化性: 35.682037 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -3.98
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2