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

• ChemBase编号: 392240
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: n1(nc(c(c1)CNC(COC)CC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: COCC(NCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)CC
• InChI: InChI=1S/C22H25F2N3O/c1-4-18(14-28-3)25-12-16-13-27(21-10-9-17(23)11-20(21)24)26-22(16)19-8-6-5-7-15(19)2/h5-11,13,18,25H,4,12,14H2,1-3H3
• InChIKey: BHOKNCARANAYFG-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}(1-methoxybutan-2-yl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(1-methoxybutan-2-yl)amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxy-2-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2351964
• LogD (pH = 7.4): 3.5719495
• Log P: 5.341436
• 摩尔折射率: 107.8922 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: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.51
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6