5-hydroxy-6-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 858401
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(cc1=O)O)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C21H19N3O4/c1-13-6-8-15(9-7-13)24-19(27)10-17(25)20(22-24)21(28)23-11-14-4-2-3-5-16(14)18(26)12-23/h2-10,18,25-26H,11-12H2,1H3
• InChIKey: RJKUIBKJBZKLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-hydroxy-6-(4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)pyridazin-3-one
• 别名: 5-hydroxy-6-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-(4-methylphenyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 5.4503226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9702626
• LogD (pH = 7.4): 0.35345167
• Log P: 2.296703
• 摩尔折射率: 104.6605 cm^3
• 极化性: 39.09294 Å^3
• 极化表面积: 93.44 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -3.4
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2