2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 659494
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N(Cc3sccc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H30N4OS/c1-18-13-19(2)27(24-18)21-6-3-5-20(14-21)15-25-9-10-26(22(16-25)8-11-28)17-23-7-4-12-29-23/h3-7,12-14,22,28H,8-11,15-17H2,1-2H3
• InChIKey: KGYHIHTWXPJGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(3,5-dimethyl-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): 0.47850192
• LogD (pH = 7.4): 2.2483747
• Log P: 3.2454915
• 摩尔折射率: 121.0841 cm^3
• 极化性: 46.85451 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: 4.47
• LOG S: -3.8
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7