{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amine

• ChemBase编号: 851512
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: n1(c(c(cn1)C(NCc1cc2c(c(c1)OC)OCO2)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)cc2c1OCO2
• InChI: InChI=1S/C21H21F2N3O3/c1-12(24-9-14-6-19(27-3)21-20(7-14)28-11-29-21)16-10-25-26(13(16)2)18-5-4-15(22)8-17(18)23/h4-8,10,12,24H,9,11H2,1-3H3
• InChIKey: AWWKMFJXOOSZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0621294
• LogD (pH = 7.4): 2.7831414
• Log P: 3.7089887
• 摩尔折射率: 104.5117 cm^3
• 极化性: 40.155197 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.63
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5