4-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 816837
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)C1c2c(NC(=O)C1)cc(cc2)O
• Canonical SMILES: O=C1Nc2cc(O)ccc2C(C1)c1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H18ClN3O3/c1-11-19(16-10-18(26)22-17-9-13(25)5-8-15(16)17)20(24(2)23-11)27-14-6-3-12(21)4-7-14/h3-9,16,25H,10H2,1-2H3,(H,22,26)
• InChIKey: JWZWWCVKRJNFOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.20094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3860595
• LogD (pH = 7.4): 3.3799496
• Log P: 3.3867297
• 摩尔折射率: 114.6042 cm^3
• 极化性: 39.0609 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.31
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3