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

• ChemBase编号: 455022
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)c1c(Cn2c(=O)cc(cn2)N2CCCCC2)cccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-16-12-17(2)26(23-16)20-9-5-4-8-18(20)15-25-21(27)13-19(14-22-25)24-10-6-3-7-11-24/h4-5,8-9,12-14H,3,6-7,10-11,15H2,1-2H3
• InChIKey: UEOZNOYCBMLLLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.59261
• LogD (pH = 7.4): 2.5938993
• Log P: 2.5939157
• 摩尔折射率: 109.4093 cm^3
• 极化性: 40.71579 Å^3
• 极化表面积: 53.73 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.37
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4