2-methyl-5-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 828545
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2c(cc(n3nccc3)cc2)C)CC1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCN(CC1)c1cnn(c(=O)c1)C)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-16-12-18(26-7-3-6-21-26)5-4-17(16)15-24-8-10-25(11-9-24)19-13-20(27)23(2)22-14-19/h3-7,12-14H,8-11,15H2,1-2H3
• InChIKey: DCWQFWHLEYTIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-{4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]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): -0.95608485
• LogD (pH = 7.4): 0.8149756
• Log P: 1.773159
• 摩尔折射率: 108.6174 cm^3
• 极化性: 40.480255 Å^3
• 极化表面积: 56.97 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: 0
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4