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

• ChemBase编号: 448276
• 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(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H28N4OS/c1-24-14-19(22(23-24)18-6-3-2-4-7-18)15-25-10-11-26(20(16-25)9-12-27)17-21-8-5-13-28-21/h2-8,13-14,20,27H,9-12,15-17H2,1H3
• InChIKey: QGIQCIPHVOETOA-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-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51341665
• LogD (pH = 7.4): 2.2811677
• Log P: 3.2896771
• 摩尔折射率: 126.6488 cm^3
• 极化性: 45.780167 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