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

• ChemBase编号: 683909
• 分子式: C21H25FN4OS
• 平均质量: 400.5128032
• 单一同位素质量: 400.17331066
• SMILES: n1(ncc(c1)CN1CC(N(Cc2cscc2)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4OS/c22-19-1-3-20(4-2-19)26-14-18(11-23-26)12-24-7-8-25(21(15-24)5-9-27)13-17-6-10-28-16-17/h1-4,6,10-11,14,16,21,27H,5,7-9,12-13,15H2
• InChIKey: UCHRXPZJWJYCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): 0.5415071
• LogD (pH = 7.4): 2.2939723
• Log P: 2.9248226
• 摩尔折射率: 111.7752 cm^3
• 极化性: 42.970253 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: 3.82
• LOG S: -3.17
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7