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

• ChemBase编号: 372778
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1nc(cn1Cc1nc([nH]n1)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)Cn1nnc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16N6/c1-9-4-5-12(6-10(9)2)13-7-20(19-17-13)8-14-15-11(3)16-18-14/h4-7H,8H2,1-3H3,(H,15,16,18)
• InChIKey: QAJIMMSRPSFVBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.138381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9244726
• LogD (pH = 7.4): 2.9240704
• Log P: 2.9248452
• 摩尔折射率: 89.5905 cm^3
• 极化性: 29.780752 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.64
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3