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

• ChemBase编号: 629193
• 分子式: C21H25FN4OS
• 平均质量: 400.5128032
• 单一同位素质量: 400.17331066
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4OS/c22-19-3-1-17(2-4-19)21-18(11-23-24-21)13-25-7-8-26(20(14-25)5-9-27)12-16-6-10-28-15-16/h1-4,6,10-11,15,20,27H,5,7-9,12-14H2,(H,23,24)
• InChIKey: KTIPLAXMQNQAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53772795
• LogD (pH = 7.4): 2.3125627
• Log P: 3.1762636
• 摩尔折射率: 111.8651 cm^3
• 极化性: 43.6435 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: 3.51
• LOG S: -2.61
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7