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

• ChemBase编号: 589636
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: n1(ncc(c1)CN1CC(N(Cc2sccc2)CC1)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N4OS/c1-18-4-6-20(7-5-18)26-15-19(13-23-26)14-24-9-10-25(21(16-24)8-11-27)17-22-3-2-12-28-22/h2-7,12-13,15,21,27H,8-11,14,16-17H2,1H3
• InChIKey: VCMGLKUFNBARRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(4-methylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8829287
• LogD (pH = 7.4): 2.6542418
• Log P: 3.4279814
• 摩尔折射率: 116.3841 cm^3
• 极化性: 45.091595 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: 3.98
• LOG S: -3.41
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7