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

• ChemBase编号: 476858
• 分子式: C22H21F2N5O
• 平均质量: 409.4318464
• 单一同位素质量: 409.17141676
• SMILES: n1(nc(c(c1)CN(Cc1nonc1C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nonc1C)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H21F2N5O/c1-14-6-4-5-7-18(14)22-16(11-28(3)13-20-15(2)26-30-27-20)12-29(25-22)21-9-8-17(23)10-19(21)24/h4-10,12H,11,13H2,1-3H3
• InChIKey: JOIPHXUQNQIPIF-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}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3025548
• LogD (pH = 7.4): 4.3050447
• Log P: 4.3585224
• 摩尔折射率: 112.2531 cm^3
• 极化性: 42.943512 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 4.59
• LOG S: -4.53
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6