4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 445003
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C21H21N3O3/c1-12-9-15-16(10-19(26)22-17(15)11-18(12)25)20-13(2)23(3)24(21(20)27)14-7-5-4-6-8-14/h4-9,11,16,25H,10H2,1-3H3,(H,22,26)
• InChIKey: GXAXUFYJBHJQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2751122
• LogD (pH = 7.4): 2.2720025
• Log P: 2.2751532
• 摩尔折射率: 105.5263 cm^3
• 极化性: 38.85072 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.535269

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 2