[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 856705
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(nc(on1)CN(CCc1c([nH]nc1C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H27N5O/c1-17-21(18(2)27-26-17)14-15-29(3)16-22-25-24(28-30-22)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,23H,14-16H2,1-3H3,(H,26,27)
• InChIKey: PIJRXKPQLDJFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.278553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0572138
• LogD (pH = 7.4): 4.423048
• Log P: 4.568463
• 摩尔折射率: 121.3558 cm^3
• 极化性: 45.11816 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.15
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8