{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 590234
• 分子式: C22H21F2N5
• 平均质量: 393.4324464
• 单一同位素质量: 393.17650214
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21F2N5/c1-27(12-16-11-25-29(13-16)19-9-7-18(23)8-10-19)14-17-15-28(2)26-22(17)20-5-3-4-6-21(20)24/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: UBXJFNNITMPXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2380512
• LogD (pH = 7.4): 3.957928
• Log P: 4.471274
• 摩尔折射率: 121.6754 cm^3
• 极化性: 42.864147 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.01
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6