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

• ChemBase编号: 378789
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H28N4OS/c1-18-14-20(26-9-3-8-23-26)6-5-19(18)15-24-10-11-25(21(16-24)7-12-27)17-22-4-2-13-28-22/h2-6,8-9,13-14,21,27H,7,10-12,15-17H2,1H3
• InChIKey: FUTFDOCOXRDNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): 0.57736504
• LogD (pH = 7.4): 2.33473
• Log P: 3.4279814
• 摩尔折射率: 116.3841 cm^3
• 极化性: 45.09291 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: 3.92
• LOG S: -3.05
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7