{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}dimethylamine

• ChemBase编号: 421627
• 分子式: C18H20FN3S
• 平均质量: 329.4349032
• 单一同位素质量: 329.13619688
• SMILES: n1(nc(c(c1)CN(C)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C18H20FN3S/c1-12-9-15(13(2)23-12)18-14(10-21(3)4)11-22(20-18)17-8-6-5-7-16(17)19/h5-9,11H,10H2,1-4H3
• InChIKey: YDULVAKDCNEZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}dimethylamine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}dimethylamine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.219464
• LogD (pH = 7.4): 3.923294
• Log P: 5.248402
• 摩尔折射率: 95.1614 cm^3
• 极化性: 37.247818 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.67
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3