2-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 324312
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C18H26N4O2/c1-21-8-9-22(13-16(21)7-10-23)12-15-11-19-20-18(15)14-3-5-17(24-2)6-4-14/h3-6,11,16,23H,7-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: OALHAPKLSSEDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.510402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4862329
• LogD (pH = 7.4): 0.26973134
• Log P: 1.3709754
• 摩尔折射率: 96.3935 cm^3
• 极化性: 38.284172 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -0.87
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 5