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

• ChemBase编号: 487115
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(ncc(c1)CN1CC(N(CC=C(C)C)CC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C22H32N4O2/c1-18(2)8-10-25-12-11-24(17-20(25)9-13-27)15-19-14-23-26(16-19)21-6-4-5-7-22(21)28-3/h4-8,14,16,20,27H,9-13,15,17H2,1-3H3
• InChIKey: VSWIATXBQYNFLY-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-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(2-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: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13482991
• LogD (pH = 7.4): 1.6394446
• Log P: 2.4807804
• 摩尔折射率: 115.4218 cm^3
• 极化性: 44.7414 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.74
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7