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

• ChemBase编号: 406273
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(nc(c(c1)CN(C(c1nocc1)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CN(C(c1ccon1)C)C)c1ccccc1)C
• InChI: InChI=1S/C24H26N4O/c1-17-10-11-18(2)23(14-17)28-16-21(24(25-28)20-8-6-5-7-9-20)15-27(4)19(3)22-12-13-29-26-22/h5-14,16,19H,15H2,1-4H3
• InChIKey: IQWDKNARKURKBI-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)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.328333
• LogD (pH = 7.4): 5.6650467
• Log P: 5.799634
• 摩尔折射率: 117.8353 cm^3
• 极化性: 46.423637 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: -4.93
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6