2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 450311
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: n1(ncc(c1)CN1CC(N(Cc2sccc2)CC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C22H28N4O2S/c1-28-22-7-3-2-6-21(22)26-15-18(13-23-26)14-24-9-10-25(19(16-24)8-11-27)17-20-5-4-12-29-20/h2-7,12-13,15,19,27H,8-11,14,16-17H2,1H3
• InChIKey: SANZTNYARBDERP-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-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21809484
• LogD (pH = 7.4): 1.9889739
• Log P: 2.7568886
• 摩尔折射率: 117.8061 cm^3
• 极化性: 45.842915 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: 3.72
• LOG S: -2.79
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7