5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(3-methylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 514365
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1(c(ncn1)C(Cn1nc(nc1C)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncnc1C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C16H20N6/c1-11-6-5-7-15(8-11)22-16(17-10-18-22)12(2)9-21-14(4)19-13(3)20-21/h5-8,10,12H,9H2,1-4H3
• InChIKey: YIPKGRHWCOORDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(3-methylphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(dimethyl-1,2,4-triazol-1-yl)propan-2-yl]-1-(3-methylphenyl)-1,2,4-triazole
• 别名: 3,5-dimethyl-1-{2-[1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]propyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7797914
• LogD (pH = 7.4): 2.7809029
• Log P: 2.780917
• 摩尔折射率: 98.9911 cm^3
• 极化性: 32.692715 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.17
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4