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

• ChemBase编号: 735197
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)8-14-9-15(20-19-14)12-22-4-6-23(7-5-22)16-10-17(24)21(3)18-11-16/h9-11,13H,4-8,12H2,1-3H3,(H,19,20)
• InChIKey: MJFYWJVRGCEARW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.027041314
• LogD (pH = 7.4): 0.96173465
• Log P: 1.0132464
• 摩尔折射率: 97.203 cm^3
• 极化性: 35.742123 Å^3
• 极化表面积: 67.83 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: 1
• Log P: 0.81
• LOG S: -2.3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5