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

• ChemBase编号: 495085
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H24N4OS/c1-18-9-15(8-17-18)10-19-4-5-20(16(12-19)2-6-21)11-14-3-7-22-13-14/h3,7-9,13,16,21H,2,4-6,10-12H2,1H3
• InChIKey: OBZAKVWBWQHYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-methyl-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): -1.2780629
• LogD (pH = 7.4): 0.47750378
• Log P: 1.1241621
• 摩尔折射率: 102.1005 cm^3
• 极化性: 34.81309 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.16
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6