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

• ChemBase编号: 543488
• 分子式: C22H21ClFN5
• 平均质量: 409.8870432
• 单一同位素质量: 409.1469516
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)CCc1cn[nH]c1
• InChI: InChI=1S/C22H21ClFN5/c1-28(11-10-16-12-25-26-13-16)14-17-15-29(19-8-6-18(24)7-9-19)27-22(17)20-4-2-3-5-21(20)23/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26)
• InChIKey: VMFBSHNTXLTKJB-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)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8742934
• LogD (pH = 7.4): 3.4457977
• Log P: 5.097602
• 摩尔折射率: 115.8028 cm^3
• 极化性: 45.095543 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.61
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7