2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 835069
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H28N4OS/c1-18-3-4-22(26-8-2-7-23-26)20(13-18)15-24-9-10-25(21(16-24)5-11-27)14-19-6-12-28-17-19/h2-4,6-8,12-13,17,21,27H,5,9-11,14-16H2,1H3
• InChIKey: SZWRKYQGGSRMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-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): 0.47113937
• LogD (pH = 7.4): 2.2328987
• Log P: 3.295542
• 摩尔折射率: 116.6 cm^3
• 极化性: 45.089687 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: 3.98
• LOG S: -3.05
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7