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

• ChemBase编号: 779840
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: n1(c(c(cn1)C(NCc1c(OC(F)F)cccc1)C)C)c1ccccc1
• Canonical SMILES: FC(Oc1ccccc1CNC(c1cnn(c1C)c1ccccc1)C)F
• InChI: InChI=1S/C20H21F2N3O/c1-14(23-12-16-8-6-7-11-19(16)26-20(21)22)18-13-24-25(15(18)2)17-9-4-3-5-10-17/h3-11,13-14,20,23H,12H2,1-2H3
• InChIKey: PFEMJGKEPISYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[2-(difluoromethoxy)benzyl]-1-(5-methyl-1-phenyl-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): 2.244818
• LogD (pH = 7.4): 3.979217
• Log P: 4.7271094
• 摩尔折射率: 98.3209 cm^3
• 极化性: 37.697426 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: 3.62
• LOG S: -5.45
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7