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

• ChemBase编号: 572181
• 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(Cc2sccc2)CC1)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H25FN4OS/c22-18-3-1-4-19(11-18)26-14-17(12-23-26)13-24-7-8-25(20(15-24)6-9-27)16-21-5-2-10-28-21/h1-5,10-12,14,20,27H,6-9,13,15-16H2
• InChIKey: QCPOLTIVSDRQDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5164572
• LogD (pH = 7.4): 2.2874773
• Log P: 3.057262
• 摩尔折射率: 111.5593 cm^3
• 极化性: 42.975338 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