5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 371541
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c2n(nc(n2)C)c2cc(ccc2)C)n2c(nn1)nc(cc2C)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H17N7/c1-10-6-5-7-14(8-10)24-15(19-13(4)22-24)16-20-21-17-18-11(2)9-12(3)23(16)17/h5-9H,1-4H3
• InChIKey: KQDFJJBWGCGDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methyl-1-(3-methylphenyl)-1,2,4-triazole
• 别名: 5,7-dimethyl-3-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl][1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1343687
• LogD (pH = 7.4): 2.1343718
• Log P: 2.1343718
• 摩尔折射率: 117.0154 cm^3
• 极化性: 34.38152 Å^3
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.85
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 2