3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol

• ChemBase编号: 602957
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C19H20ClN5O/c1-13-2-3-14-11-15(19(26)21-16(14)10-13)12-24-6-8-25(9-7-24)18-5-4-17(20)22-23-18/h2-5,10-11H,6-9,12H2,1H3,(H,21,26)
• InChIKey: GOKBDVPEGWEYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol
• IUPAC传统名: 3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol
• 别名: 3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.697066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5219477
• LogD (pH = 7.4): 3.260972
• Log P: 3.8360877
• 摩尔折射率: 106.2922 cm^3
• 极化性: 40.194115 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.17
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3