{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 398638
• 分子式: C15H20FN3OS
• 平均质量: 309.4022032
• 单一同位素质量: 309.1311115
• SMILES: c1(c(c[nH]n1)CNCCCSC)c1cc(c(cc1)OC)F
• Canonical SMILES: CSCCCNCc1c[nH]nc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C15H20FN3OS/c1-20-14-5-4-11(8-13(14)16)15-12(10-18-19-15)9-17-6-3-7-21-2/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)
• InChIKey: NHGHBROIOJKUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(methylsulfanyl)propyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(methylthio)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.47404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32325965
• LogD (pH = 7.4): 0.69949573
• Log P: 2.8621213
• 摩尔折射率: 86.2745 cm^3
• 极化性: 34.038647 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.27
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6