{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine

• ChemBase编号: 431703
• 分子式: C18H14F5N3O
• 平均质量: 383.315276
• 单一同位素质量: 383.10570318
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H14F5N3O/c19-13-3-6-15(16(20)7-13)17-12(10-25-26-17)9-24-8-11-1-4-14(5-2-11)27-18(21,22)23/h1-7,10,24H,8-9H2,(H,25,26)
• InChIKey: IUIXRGHASMTJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[4-(trifluoromethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.182512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3219593
• LogD (pH = 7.4): 3.8601992
• Log P: 5.309843
• 摩尔折射率: 85.8733 cm^3
• 极化性: 34.041603 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.55
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6