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

• ChemBase编号: 723707
• 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(Cc2cscc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4OS/c26-10-6-21-16-23(8-9-24(21)14-18-7-11-27-17-18)13-19-12-22-25(15-19)20-4-2-1-3-5-20/h1-5,7,11-12,15,17,21,26H,6,8-10,13-14,16H2
• InChIKey: OYYPVWCUDOOLMK-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-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-phenylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-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): 0.39143416
• LogD (pH = 7.4): 2.145135
• Log P: 2.7821205
• 摩尔折射率: 111.5588 cm^3
• 极化性: 43.325176 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: -2.81
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7