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

• ChemBase编号: 643140
• 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(Cn3nccc3)cccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-23-20(27)13-19(14-22-23)25-11-9-24(10-12-25)15-17-5-2-3-6-18(17)16-26-8-4-7-21-26/h2-8,13-14H,9-12,15-16H2,1H3
• InChIKey: VSXVUQJUWRKDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-{4-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1631598
• LogD (pH = 7.4): 0.60348195
• Log P: 1.3262523
• 摩尔折射率: 118.7305 cm^3
• 极化性: 39.80117 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.55
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5