4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 374077
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(c(n(nc1C)C)Cl)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H16ClN3O3/c1-7-14(15(16)19(2)18-7)9-5-13(21)17-10-6-11(20)12(22-3)4-8(9)10/h4,6,9,20H,5H2,1-3H3,(H,17,21)
• InChIKey: IQCUBRCLKKNOBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3541886
• LogD (pH = 7.4): 1.3518656
• Log P: 1.3544909
• 摩尔折射率: 95.5744 cm^3
• 极化性: 31.34829 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.7
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2