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

• ChemBase编号: 438440
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(cn(nc1)CC)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H26N4OS/c1-2-21-12-15(10-18-21)11-19-6-7-20(16(13-19)5-8-22)14-17-4-3-9-23-17/h3-4,9-10,12,16,22H,2,5-8,11,13-14H2,1H3
• InChIKey: ZZKVBJGOCOMVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-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): -0.93906194
• LogD (pH = 7.4): 0.8327053
• Log P: 1.6134095
• 摩尔折射率: 106.6332 cm^3
• 极化性: 36.655445 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: 2.07
• LOG S: -1.51
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6