5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 498870
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc3c(c(c2)O)cccc3Cl)CC1)C
• Canonical SMILES: Clc1cccc2c1nc(CN1CCN(CC1)c1cnn(c(=O)c1)C)cc2O
• InChI: InChI=1S/C19H20ClN5O2/c1-23-18(27)10-14(11-21-23)25-7-5-24(6-8-25)12-13-9-17(26)15-3-2-4-16(20)19(15)22-13/h2-4,9-11H,5-8,12H2,1H3,(H,22,26)
• InChIKey: SAUXJHUFMGSCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.901249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2440645
• LogD (pH = 7.4): 1.7009664
• Log P: 1.713525
• 摩尔折射率: 105.3993 cm^3
• 极化性: 40.749905 Å^3
• 极化表面积: 72.27 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3