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

• ChemBase编号: 505403
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H26N4OS/c26-10-6-20-15-24(8-9-25(20)13-17-7-11-27-16-17)14-19-12-22-23-21(19)18-4-2-1-3-5-18/h1-5,7,11-12,16,20,26H,6,8-10,13-15H2,(H,22,23)
• InChIKey: VWIZSDRUKVHTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.46017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34281707
• LogD (pH = 7.4): 2.1167548
• Log P: 3.0335617
• 摩尔折射率: 111.6487 cm^3
• 极化性: 44.014935 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: 3.32
• LOG S: -2.26
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7