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

• ChemBase编号: 684342
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: n1(ncc(c1)CN1CC(N(CC=C(C)C)CC1)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN4O/c1-17(2)7-9-25-11-10-24(16-21(25)8-12-27)14-18-13-23-26(15-18)20-5-3-19(22)4-6-20/h3-7,13,15,21,27H,8-12,14,16H2,1-2H3
• InChIKey: MVYZKBFSMFAECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(4-chlorophenyl)-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-(4-chlorophenyl)pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(4-chlorophenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6196462
• LogD (pH = 7.4): 2.3940413
• Log P: 3.2424963
• 摩尔折射率: 113.7634 cm^3
• 极化性: 44.060425 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: 4.76
• LOG S: -3.46
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7