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

• ChemBase编号: 592947
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: n1(c(c(cn1)C(NCc1ccc(OC(F)F)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CNC(c1cnn(c1C)c1cccc(c1)F)C)F
• InChI: InChI=1S/C20H20F3N3O/c1-13(24-11-15-6-8-18(9-7-15)27-20(22)23)19-12-25-26(14(19)2)17-5-3-4-16(21)10-17/h3-10,12-13,20,24H,11H2,1-2H3
• InChIKey: UCLOWWMYRGMCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[4-(difluoromethoxy)benzyl]-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): 2.0468946
• LogD (pH = 7.4): 3.711617
• Log P: 4.8698115
• 摩尔折射率: 98.5373 cm^3
• 极化性: 37.401764 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.64
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6