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

• ChemBase编号: 583939
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H34N4O/c1-17(2)7-9-27-11-10-26(16-21(27)8-12-28)15-20-14-24-25-23(20)22-13-18(3)5-6-19(22)4/h5-7,13-14,21,28H,8-12,15-16H2,1-4H3,(H,24,25)
• InChIKey: XTHKRJDYUVPHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.470966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.035383
• LogD (pH = 7.4): 2.7867115
• Log P: 3.9167354
• 摩尔折射率: 119.1309 cm^3
• 极化性: 46.475185 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -2.99
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7