3-methyl-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 392590
• 分子式: C11H10N6
• 平均质量: 226.2373
• 单一同位素质量: 226.09669435
• SMILES: n1c([nH]c(n1)C)c1ccc(n2cnnc2)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C11H10N6/c1-8-14-11(16-15-8)9-2-4-10(5-3-9)17-6-12-13-7-17/h2-7H,1H3,(H,14,15,16)
• InChIKey: DYYGEFKDKHHTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[4-(1,2,4-triazol-4-yl)phenyl]-4H-1,2,4-triazole
• 别名: 3-methyl-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.678431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15694675
• LogD (pH = 7.4): -0.1553528
• Log P: -0.15512806
• 摩尔折射率: 86.9359 cm^3
• 极化性: 24.492815 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.02
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2