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

• ChemBase编号: 343099
• 分子式: C21H25ClN4OS
• 平均质量: 416.9674
• 单一同位素质量: 416.14376012
• SMILES: n1(ncc(c1)CN1CC(N(Cc2cscc2)CC1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4OS/c22-20-3-1-2-4-21(20)26-14-18(11-23-26)12-24-7-8-25(19(15-24)5-9-27)13-17-6-10-28-16-17/h1-4,6,10-11,14,16,19,27H,5,7-9,12-13,15H2
• InChIKey: JWUHAPRIEALELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(2-chlorophenyl)-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): 1.006355
• LogD (pH = 7.4): 2.7582207
• Log P: 3.3861651
• 摩尔折射率: 116.3636 cm^3
• 极化性: 45.19491 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: 4.39
• LOG S: -3.31
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7