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

• ChemBase编号: 738663
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc3c(OC)cccc3cc2)CC1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N5O2/c1-23-19(26)12-17(13-21-23)25-10-8-24(9-11-25)14-16-7-6-15-4-3-5-18(27-2)20(15)22-16/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: XPWALZRNIHNMPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.04997127
• LogD (pH = 7.4): 1.1608461
• Log P: 1.2553744
• 摩尔折射率: 105.0768 cm^3
• 极化性: 40.777077 Å^3
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.5
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4