5-[4-(2,6-dimethylphenyl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 387515
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: n1n[nH]c(n1)c1ccc(c2c(cccc2C)C)cc1
• Canonical SMILES: Cc1cccc(c1c1ccc(cc1)c1nnn[nH]1)C
• InChI: InChI=1S/C15H14N4/c1-10-4-3-5-11(2)14(10)12-6-8-13(9-7-12)15-16-18-19-17-15/h3-9H,1-2H3,(H,16,17,18,19)
• InChIKey: BAGLPZIDMOUOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylphenyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[4-(2,6-dimethylphenyl)phenyl]-1H-1,2,3,4-tetrazole
• 别名: 5-(2',6'-dimethylbiphenyl-4-yl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.2963357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8411088
• LogD (pH = 7.4): 2.3295593
• Log P: 3.927874
• 摩尔折射率: 88.6388 cm^3
• 极化性: 30.204304 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2