{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 629053
• 分子式: C21H19ClFN5
• 平均质量: 395.8604632
• 单一同位素质量: 395.13130153
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1[nH]ncc1
• InChI: InChI=1S/C21H19ClFN5/c1-27(14-17-10-11-24-25-17)12-15-13-28(18-8-6-16(23)7-9-18)26-21(15)19-4-2-3-5-20(19)22/h2-11,13H,12,14H2,1H3,(H,24,25)
• InChIKey: ZKAAOFYPHLYGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8898149
• LogD (pH = 7.4): 4.455915
• Log P: 4.7289414
• 摩尔折射率: 110.9253 cm^3
• 极化性: 43.328476 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.03
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6