2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 398371
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H26N4O2/c1-20-8-9-21(14-16(20)7-10-23)12-15-11-19-22(13-15)17-5-3-4-6-18(17)24-2/h3-6,11,13,16,23H,7-10,12,14H2,1-2H3
• InChIKey: HGOXKXFCLHAKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4932523
• LogD (pH = 7.4): 0.28094232
• Log P: 1.1195343
• 摩尔折射率: 96.3036 cm^3
• 极化性: 37.602917 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5