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

• ChemBase编号: 653539
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O2/c1-17(2)8-10-26-12-11-25(16-20(26)9-13-27)15-19-14-23-24-22(19)18-4-6-21(28-3)7-5-18/h4-8,14,20,27H,9-13,15-16H2,1-3H3,(H,23,24)
• InChIKey: POIDVRWXZNQFTJ-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-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.510401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1314869
• LogD (pH = 7.4): 1.6233498
• Log P: 2.7322214
• 摩尔折射率: 115.5117 cm^3
• 极化性: 45.42837 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: 3.62
• LOG S: -2.15
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7