2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 628289
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(cc1C)C)c1cc(Cn2c(=O)cc(cn2)N2CCNCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C20H24N6O/c1-15-10-16(2)26(23-15)18-5-3-4-17(11-18)14-25-20(27)12-19(13-22-25)24-8-6-21-7-9-24/h3-5,10-13,21H,6-9,14H2,1-2H3
• InChIKey: GPLSJPQZTMWTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-5-piperazin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8188623
• LogD (pH = 7.4): -0.32696655
• Log P: 1.2076212
• 摩尔折射率: 108.0227 cm^3
• 极化性: 40.398273 Å^3
• 极化表面积: 65.76 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4