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

• ChemBase编号: 768898
• 分子式: C21H19ClFN5
• 平均质量: 395.8604632
• 单一同位素质量: 395.13130153
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1[nH]ccn1
• InChI: InChI=1S/C21H19ClFN5/c1-27(14-20-24-10-11-25-20)12-15-13-28(17-8-6-16(23)7-9-17)26-21(15)18-4-2-3-5-19(18)22/h2-11,13H,12,14H2,1H3,(H,24,25)
• InChIKey: GPMYAYZXEZSIJK-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}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3202982
• LogD (pH = 7.4): 4.3705444
• Log P: 4.459453
• 摩尔折射率: 109.6422 cm^3
• 极化性: 43.335697 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6