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

• ChemBase编号: 461664
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1(ncc(c1)CN1CC(N(Cc2sccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4OS/c26-11-8-20-16-23(9-10-24(20)17-21-7-4-12-27-21)14-18-13-22-25(15-18)19-5-2-1-3-6-19/h1-7,12-13,15,20,26H,8-11,14,16-17H2
• InChIKey: PIKHURISBNKFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-phenylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-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): 0.3697334
• LogD (pH = 7.4): 2.141031
• Log P: 2.9145598
• 摩尔折射率: 111.3429 cm^3
• 极化性: 43.32786 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: 3.48
• LOG S: -2.8
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7