(2H-1,3-benzodioxol-4-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 588128
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: n1(c(c(cn1)C(NCc1c2OCOc2ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccc2c1OCO2)C
• InChI: InChI=1S/C20H19F2N3O2/c1-12(23-9-14-4-3-5-19-20(14)27-11-26-19)16-10-24-25(13(16)2)18-7-6-15(21)8-17(18)22/h3-8,10,12,23H,9,11H2,1-2H3
• InChIKey: MFXVYDSEDDHOQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (1,3-benzodioxol-4-ylmethyl){1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4804535
• LogD (pH = 7.4): 3.210036
• Log P: 3.8666599
• 摩尔折射率: 98.0485 cm^3
• 极化性: 37.6125 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.81
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5