{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(methylsulfanyl)ethyl]amine

• ChemBase编号: 542121
• 分子式: C13H15F2N3S
• 平均质量: 283.3401064
• 单一同位素质量: 283.09547494
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCCSC
• Canonical SMILES: CSCCNCc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C13H15F2N3S/c1-19-5-4-16-7-9-8-17-18-13(9)11-3-2-10(14)6-12(11)15/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18)
• InChIKey: PNYHVWRHBMIEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(methylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 14.182614
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.17798954
• LogD (pH = 7.4): 1.1080858
• Log P: 2.9466274
• 摩尔折射率: 75.3163 cm^3
• 极化性: 29.348383 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.1
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5