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

• ChemBase编号: 319033
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1nc(no1)c1cc(ccc1)C)C)C
• Canonical SMILES: CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H23N7O/c1-14-6-5-7-17(8-14)20-23-19(28-24-20)11-25(4)10-18-9-15(2)27(16(18)3)26-12-21-22-13-26/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: VYBGXYVMAXXIFO-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}(methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5165556
• LogD (pH = 7.4): 1.8460289
• Log P: 1.9774747
• 摩尔折射率: 125.1173 cm^3
• 极化性: 40.864433 Å^3
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.13
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6