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

• ChemBase编号: 709324
• 分子式: C22H21ClFN5
• 平均质量: 409.8870432
• 单一同位素质量: 409.1469516
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1ccc(cc1)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C22H21ClFN5/c1-15(22-13-27-29(16(22)2)21-5-3-4-19(24)10-21)25-11-17-12-26-28(14-17)20-8-6-18(23)7-9-20/h3-10,12-15,25H,11H2,1-2H3
• InChIKey: CPCSKGAUPDMUJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.293761
• LogD (pH = 7.4): 4.0281487
• Log P: 4.790588
• 摩尔折射率: 115.2317 cm^3
• 极化性: 44.384888 Å^3
• 极化表面积: 47.67 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: 4.56
• LOG S: -6.98
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6