{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}dimethylamine

• ChemBase编号: 398850
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(C)C)c1ccccc1
• InChI: InChI=1S/C19H20FN3O/c1-22(2)12-14-13-23(15-7-5-4-6-8-15)21-19(14)17-10-9-16(24-3)11-18(17)20/h4-11,13H,12H2,1-3H3
• InChIKey: SANYGTMTBPCTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}dimethylamine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}dimethylamine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9904847
• LogD (pH = 7.4): 2.6946778
• Log P: 4.0185676
• 摩尔折射率: 94.4062 cm^3
• 极化性: 37.598366 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.11
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5