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

• ChemBase编号: 439539
• 分子式: C12H12N6
• 平均质量: 240.26388
• 单一同位素质量: 240.11234441
• SMILES: n1(cnnc1)c1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C12H12N6/c1-9-15-12(17-16-9)6-10-2-4-11(5-3-10)18-7-13-14-8-18/h2-5,7-8H,6H2,1H3,(H,15,16,17)
• InChIKey: MCSXOYHAVNBFIK-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]methyl}-4H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-{[4-(1,2,4-triazol-4-yl)phenyl]methyl}-4H-1,2,4-triazole
• 别名: 3-methyl-5-[4-(4H-1,2,4-triazol-4-yl)benzyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.251939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22555192
• LogD (pH = 7.4): -0.22258648
• Log P: -0.22249375
• 摩尔折射率: 80.9969 cm^3
• 极化性: 25.584824 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -1.9
• 极化表面积: 72.28 Å^2