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

• ChemBase编号: 454832
• 分子式: C15H15F2N5O
• 平均质量: 319.3093064
• 单一同位素质量: 319.12446657
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C15H15F2N5O/c1-9-14(21-23-20-9)8-22(2)7-10-6-18-19-15(10)12-4-3-11(16)5-13(12)17/h3-6H,7-8H2,1-2H3,(H,18,19)
• InChIKey: LXZHGMKGYYSJJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96297085
• LogD (pH = 7.4): 2.0040524
• Log P: 2.0634665
• 摩尔折射率: 82.5376 cm^3
• 极化性: 30.985449 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.34
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5