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

• ChemBase编号: 620222
• 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(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4OS/c22-18-5-3-16(4-6-18)21-17(12-23-24-21)13-25-8-9-26(19(14-25)7-10-27)15-20-2-1-11-28-20/h1-6,11-12,19,27H,7-10,13-15H2,(H,23,24)
• InChIKey: DRGBXPSBVLNXHM-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-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-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): 0.5706124
• LogD (pH = 7.4): 2.3416665
• Log P: 3.3087032
• 摩尔折射率: 111.6492 cm^3
• 极化性: 43.64615 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: -2.62
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7