{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}dimethylamine

• ChemBase编号: 427079
• 分子式: C19H20FN3
• 平均质量: 309.3806032
• 单一同位素质量: 309.16412588
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C19H20FN3/c1-14-6-4-9-18(10-14)23-13-16(12-22(2)3)19(21-23)15-7-5-8-17(20)11-15/h4-11,13H,12H2,1-3H3
• InChIKey: BZHHFIHKNJYJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}dimethylamine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}dimethylamine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-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): 1.6574793
• LogD (pH = 7.4): 3.3599122
• Log P: 4.68966
• 摩尔折射率: 92.9842 cm^3
• 极化性: 36.875355 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.73
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3