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

• ChemBase编号: 701605
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H26N4OS/c1-14-15(10-18-19(14)2)11-20-6-7-21(16(12-20)5-8-22)13-17-4-3-9-23-17/h3-4,9-10,16,22H,5-8,11-13H2,1-2H3
• InChIKey: SIYMEFXNLFDGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,5-dimethyl-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): -1.1363523
• LogD (pH = 7.4): 0.63745177
• Log P: 1.4561628
• 摩尔折射率: 107.0343 cm^3
• 极化性: 36.577354 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.57
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6