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

• ChemBase编号: 513131
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: n1(nc(c(c1)CN(CCOC)CC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)CC
• InChI: InChI=1S/C22H25F2N3O/c1-4-26(11-12-28-3)14-17-15-27(21-10-9-18(23)13-20(21)24)25-22(17)19-8-6-5-7-16(19)2/h5-10,13,15H,4,11-12,14H2,1-3H3
• InChIKey: XRAMNXRWYRXTDR-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}(ethyl)(2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(ethyl)(2-methoxyethyl)amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1176136
• LogD (pH = 7.4): 3.8232975
• Log P: 5.1421943
• 摩尔折射率: 108.9927 cm^3
• 极化性: 42.685143 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.81
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8