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

• ChemBase编号: 700706
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccnn1c1ccccc1)C
• InChI: InChI=1S/C19H17N3O2/c1-12-9-14-15(10-19(24)21-16(14)11-18(12)23)17-7-8-20-22(17)13-5-3-2-4-6-13/h2-9,11,15,23H,10H2,1H3,(H,21,24)
• InChIKey: GBWMYXCMPQLLRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0750806
• LogD (pH = 7.4): 3.0720062
• Log P: 3.0751638
• 摩尔折射率: 94.1678 cm^3
• 极化性: 35.355816 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.69
• LOG S: -3.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2