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

• ChemBase编号: 713773
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2c3c(nccc3)c(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(c2c1nccc2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N5O/c1-15-5-6-16(18-4-3-7-21-20(15)18)14-24-8-10-25(11-9-24)17-12-19(26)23(2)22-13-17/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: QNIFPNXHCAGCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9010545
• LogD (pH = 7.4): 0.8697811
• Log P: 1.8449951
• 摩尔折射率: 104.177 cm^3
• 极化性: 40.031765 Å^3
• 极化表面积: 52.04 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: 0
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3