(2-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 711190
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(c2nnc(cc2)C)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C17H22N4O/c1-14-6-7-17(19-18-14)21-10-8-20(9-11-21)12-15-4-2-3-5-16(15)13-22/h2-7,22H,8-13H2,1H3
• InChIKey: AZFGTWCKZMUPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(6-methyl-3-pyridazinyl)-1-piperazinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45916203
• LogD (pH = 7.4): 1.1294329
• Log P: 1.4139179
• 摩尔折射率: 90.5766 cm^3
• 极化性: 33.49931 Å^3
• 极化表面积: 52.49 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: 0.68
• LOG S: -0.94
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4