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

• ChemBase编号: 703635
• 分子式: C22H19ClFN5
• 平均质量: 407.8711632
• 单一同位素质量: 407.13130153
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1ncc(nc1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1ncc(nc1)C
• InChI: InChI=1S/C22H19ClFN5/c1-15-10-27-18(13-26-15)12-25-11-16-14-29(19-8-6-17(24)7-9-19)28-22(16)20-4-2-3-5-21(20)23/h2-10,13-14,25H,11-12H2,1H3
• InChIKey: VYUQYWGSPBLTGE-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}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9542234
• LogD (pH = 7.4): 3.5660875
• Log P: 3.8992057
• 摩尔折射率: 111.8212 cm^3
• 极化性: 44.65183 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.37
• LOG S: -6.06
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6