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

• ChemBase编号: 530862
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C24H26N4O/c1-17-8-10-22(11-9-17)28-15-21(14-27(4)16-23-13-19(3)26-29-23)24(25-28)20-7-5-6-18(2)12-20/h5-13,15H,14,16H2,1-4H3
• InChIKey: NBIKRRZIGRGXJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.284198
• LogD (pH = 7.4): 4.888379
• Log P: 5.2007694
• 摩尔折射率: 118.3326 cm^3
• 极化性: 46.339317 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.66
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6