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

• ChemBase编号: 742307
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H32N4O2/c1-16(2)13-25-10-9-24(15-19(25)8-11-26)14-18-12-22-23-21(18)17-4-6-20(27-3)7-5-17/h4-7,12,16,19,26H,8-11,13-15H2,1-3H3,(H,22,23)
• InChIKey: GMMLJRHRHJCJAU-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-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-(1-isobutyl-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.510403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6661152
• LogD (pH = 7.4): 0.8373872
• Log P: 2.6152785
• 摩尔折射率: 110.1377 cm^3
• 极化性: 43.819378 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -1.44
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6