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

• ChemBase编号: 342665
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: n1(nc(c(c1)CNCCCOCC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCOCCCNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O/c1-3-28-12-6-11-25-14-17-15-27(21-10-9-18(23)13-20(21)24)26-22(17)19-8-5-4-7-16(19)2/h4-5,7-10,13,15,25H,3,6,11-12,14H2,1-2H3
• InChIKey: QBWWOBJPSYAHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(3-ethoxypropyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(3-ethoxypropyl)amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethoxy-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6399337
• LogD (pH = 7.4): 2.7004466
• Log P: 4.819106
• 摩尔折射率: 108.5634 cm^3
• 极化性: 42.685165 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.96
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7