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

• ChemBase编号: 526602
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H26N4OS/c1-14-16(10-19(2)18-14)11-20-5-6-21(17(12-20)3-7-22)9-15-4-8-23-13-15/h4,8,10,13,17,22H,3,5-7,9,11-12H2,1-2H3
• InChIKey: DEKDBVWWYVRUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-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): -1.1948302
• LogD (pH = 7.4): 0.5678371
• Log P: 1.2555323
• 摩尔折射率: 106.692 cm^3
• 极化性: 36.57328 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: -1.62
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6