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

• ChemBase编号: 391532
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(C(c1nocc1)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C(c1nocc1)C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17(22-12-13-29-25-22)26(2)15-19-16-27(20-9-5-4-6-10-20)24-23(19)18-8-7-11-21(14-18)28-3/h4-14,16-17H,15H2,1-3H3
• InChIKey: DHRFQRVILZBOBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.53

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1439948
• LogD (pH = 7.4): 4.4805813
• Log P: 4.61512
• 摩尔折射率: 114.2161 cm^3
• 极化性: 45.376007 Å^3
• 极化表面积: 56.32 Å^2