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

• ChemBase编号: 333061
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCCSC)c1ccc(cc1)OC
• Canonical SMILES: CSCCCNCc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C21H24FN3OS/c1-26-20-9-7-19(8-10-20)25-15-17(14-23-11-4-12-27-2)21(24-25)16-5-3-6-18(22)13-16/h3,5-10,13,15,23H,4,11-12,14H2,1-2H3
• InChIKey: JJOHIMNYJQCLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4630742
• LogD (pH = 7.4): 2.514698
• Log P: 4.643756
• 摩尔折射率: 110.9488 cm^3
• 极化性: 44.334602 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.59
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7