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

• ChemBase编号: 832846
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H30N4OS/c1-17-3-4-18(2)22(11-17)23-20(12-24-25-23)14-26-7-8-27(21(15-26)5-9-28)13-19-6-10-29-16-19/h3-4,6,10-12,16,21,28H,5,7-9,13-15H2,1-2H3,(H,24,25)
• InChIKey: NRXVZASICILMNS-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-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-thienylmethyl)-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): 1.3770316
• LogD (pH = 7.4): 3.1512365
• Log P: 4.0604043
• 摩尔折射率: 121.7311 cm^3
• 极化性: 47.54603 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: 4.02
• LOG S: -3.07
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7