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

• ChemBase编号: 577879
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: n1(nc(c(c1)CN(Cc1nc(no1)c1cnccc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C27H26N6O/c1-19-11-12-20(2)24(14-19)33-17-23(26(30-33)21-8-5-4-6-9-21)16-32(3)18-25-29-27(31-34-25)22-10-7-13-28-15-22/h4-15,17H,16,18H2,1-3H3
• InChIKey: MZRKIIURTIIAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.381706
• LogD (pH = 7.4): 5.6640525
• Log P: 5.7774005
• 摩尔折射率: 145.6189 cm^3
• 极化性: 53.08734 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.17
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7