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

• ChemBase编号: 595143
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1(C(CN(Cc2cc(n3nccc3)ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N4OS/c26-11-5-21-16-23(9-10-24(21)15-19-6-12-27-17-19)14-18-3-1-4-20(13-18)25-8-2-7-22-25/h1-4,6-8,12-13,17,21,26H,5,9-11,14-16H2
• InChIKey: SFMCGLYURHAMJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07717876
• LogD (pH = 7.4): 1.8504893
• Log P: 2.7821205
• 摩尔折射率: 111.5588 cm^3
• 极化性: 43.324883 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: 3.48
• LOG S: -2.0
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7