1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 383396
• 分子式: C8H11N7
• 平均质量: 205.21984
• 单一同位素质量: 205.10759339
• SMILES: n1c(n[nH]c1CCn1nnnc1)C1CC1
• Canonical SMILES: n1nnn(c1)CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C8H11N7/c1-2-6(1)8-10-7(11-12-8)3-4-15-5-9-13-14-15/h5-6H,1-4H2,(H,10,11,12)
• InChIKey: KOFHLGCAWHFQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-1,2,3,4-tetrazole
• 别名: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 10.09292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26097628
• LogD (pH = 7.4): 0.26060367
• Log P: 0.2614648
• 摩尔折射率: 67.0587 cm^3
• 极化性: 19.261976 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.15
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4