2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 452104
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H32N4O/c1-18(2)7-11-25-13-12-24(17-21(25)8-14-27)16-20-15-19(3)5-6-22(20)26-10-4-9-23-26/h4-7,9-10,15,21,27H,8,11-14,16-17H2,1-3H3
• InChIKey: JQEYZBCYHXTBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15607482
• LogD (pH = 7.4): 1.8759577
• Log P: 3.1518729
• 摩尔折射率: 113.9998 cm^3
• 极化性: 44.00677 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -2.98
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7