1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 661865
• 分子式: C17H23FN4S
• 平均质量: 334.4547232
• 单一同位素质量: 334.16274598
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H23FN4S/c1-23-10-9-21-5-7-22(8-6-21)13-15-12-19-20-17(15)14-3-2-4-16(18)11-14/h2-4,11-12H,5-10,13H2,1H3,(H,19,20)
• InChIKey: NTRTWFJKDRRHRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27544135
• LogD (pH = 7.4): 2.0445156
• Log P: 3.034093
• 摩尔折射率: 96.4447 cm^3
• 极化性: 37.85438 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.18
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6