3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 120953
• 分子式: C8H10BrN5
• 平均质量: 256.1025
• 单一同位素质量: 255.01195735
• SMILES: c1(n2nc(cc2C)C)nc(nn1C)Br
• Canonical SMILES: Cc1nn(c(c1)C)c1nc(nn1C)Br
• InChI: InChI=1S/C8H10BrN5/c1-5-4-6(2)14(11-5)8-10-7(9)12-13(8)3/h4H,1-3H3
• InChIKey: KRNNUSAEUWJULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-bromo-5-(3,5-dimethylpyrazol-1-yl)-1-methyl-1,2,4-triazole
• 别名: 3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole

登记号

• PubChem SID: 162215306
• PubChem CID: 60174928

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8735818
• LogD (pH = 7.4): 1.8741817
• Log P: 1.8741894
• 摩尔折射率: 69.8092 cm^3
• 极化性: 21.0259 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true