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

• ChemBase编号: 650397
• 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(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C22H21ClFN5/c1-27(12-16-11-25-28(2)13-16)14-17-15-29(19-9-7-18(24)8-10-19)26-22(17)20-5-3-4-6-21(20)23/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: MFUHKCNCVHDYOT-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)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6884215
• LogD (pH = 7.4): 4.4111543
• Log P: 4.9326167
• 摩尔折射率: 126.2638 cm^3
• 极化性: 45.089447 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: 4.52
• LOG S: -5.29
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6