{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 315781
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1nc(on1)CC(C)C)CC)C
• Canonical SMILES: CCN(Cc1cc(n(c1C)n1cnnc1)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H27N7O/c1-6-23(10-17-21-18(26-22-17)7-13(2)3)9-16-8-14(4)25(15(16)5)24-11-19-20-12-24/h8,11-13H,6-7,9-10H2,1-5H3
• InChIKey: NXEDLNOKLUREMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.746469
• LogD (pH = 7.4): 1.3445153
• Log P: 1.3612522
• 摩尔折射率: 107.8145 cm^3
• 极化性: 37.96784 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.7
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 8