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

• ChemBase编号: 746562
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H28N4OS/c1-24-14-20(22(23-24)19-5-3-2-4-6-19)15-25-9-10-26(21(16-25)7-11-27)13-18-8-12-28-17-18/h2-6,8,12,14,17,21,27H,7,9-11,13,15-16H2,1H3
• InChIKey: NXKMCRGCECXAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-methyl-3-phenyl-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): 0.44540462
• LogD (pH = 7.4): 2.2184038
• Log P: 3.1572378
• 摩尔折射率: 126.8647 cm^3
• 极化性: 45.777454 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: 3.33
• LOG S: -2.94
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7