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

• ChemBase编号: 650287
• 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(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26N4O/c1-17-8-10-22(11-9-17)28-16-21(15-27(4)19(3)23-12-13-29-26-23)24(25-28)20-7-5-6-18(2)14-20/h5-14,16,19H,15H2,1-4H3
• InChIKey: CVZLOEGCIQPHNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.328146
• LogD (pH = 7.4): 5.6649947
• Log P: 5.799634
• 摩尔折射率: 117.8353 cm^3
• 极化性: 46.42249 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: 4.88
• LOG S: -4.96
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6