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

• ChemBase编号: 509544
• 分子式: C22H21ClFN5
• 平均质量: 409.8870432
• 单一同位素质量: 409.1469516
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1n(ccn1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCn1ccnc1CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H21ClFN5/c1-2-28-12-11-26-21(28)14-25-13-16-15-29(18-9-7-17(24)8-10-18)27-22(16)19-5-3-4-6-20(19)23/h3-12,15,25H,2,13-14H2,1H3
• InChIKey: DVHAWMRWFKSEHM-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}[(1-ethyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9659095
• LogD (pH = 7.4): 4.407908
• Log P: 4.656889
• 摩尔折射率: 113.9928 cm^3
• 极化性: 45.09691 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.31
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6