2-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 726837
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3sccc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H24N4OS2/c24-10-5-16-13-21(8-9-22(16)15-18-4-2-11-25-18)14-17-3-1-7-23(17)19-20-6-12-26-19/h1-4,6-7,11-12,16,24H,5,8-10,13-15H2
• InChIKey: JZHUNQZQRIGJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.11
• 极化表面积: 44.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44002724
• LogD (pH = 7.4): 2.2145715
• Log P: 3.053304
• 摩尔折射率: 117.2928 cm^3
• 极化性: 41.339485 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7