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

• ChemBase编号: 389970
• 分子式: C25H21F2N3O2
• 平均质量: 433.4499464
• 单一同位素质量: 433.16018337
• SMILES: n1(nc(c(c1)CNCc1cc2c(OCO2)cc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H21F2N3O2/c1-16-4-2-3-5-20(16)25-18(14-30(29-25)22-8-7-19(26)11-21(22)27)13-28-12-17-6-9-23-24(10-17)32-15-31-23/h2-11,14,28H,12-13,15H2,1H3
• InChIKey: RLOMHVISXVPLNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8821394
• LogD (pH = 7.4): 4.489436
• Log P: 5.797021
• 摩尔折射率: 118.2854 cm^3
• 极化性: 46.679653 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.88
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6