2-[3-methyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 645142
• 分子式: C14H26N4OS
• 平均质量: 298.44744
• 单一同位素质量: 298.18273247
• SMILES: c1(c(nn(c1)CCO)C)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cn(nc1C)CCO
• InChI: InChI=1S/C14H26N4OS/c1-13-14(12-18(15-13)7-9-19)11-17-5-3-16(4-6-17)8-10-20-2/h12,19H,3-11H2,1-2H3
• InChIKey: YQSCIYRCNXHDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3-methyl-4-({4-[2-(methylthio)ethyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.174989
• LogD (pH = 7.4): -0.40094966
• Log P: 0.4232595
• 摩尔折射率: 97.5639 cm^3
• 极化性: 33.23241 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -0.001
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7