1-{4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 466922
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: n1c(n[nH]c1COc1ccc(n2nnnc2)cc1)C1CC1
• Canonical SMILES: n1nnn(c1)c1ccc(cc1)OCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H13N7O/c1-2-9(1)13-15-12(16-17-13)7-21-11-5-3-10(4-6-11)20-8-14-18-19-20/h3-6,8-9H,1-2,7H2,(H,15,16,17)
• InChIKey: GHYUGJFGDRXVCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.789116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5259382
• LogD (pH = 7.4): 1.5092982
• Log P: 1.5261762
• 摩尔折射率: 78.2808 cm^3
• 极化性: 28.44365 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.57
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5