2-methoxy-5-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 833189
• 分子式: C11H12N8O
• 平均质量: 272.26598
• 单一同位素质量: 272.11340704
• SMILES: n1(nnc(c1)c1cnc(cc1)OC)C(c1nnn[nH]1)C
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)C(c1nnn[nH]1)C
• InChI: InChI=1S/C11H12N8O/c1-7(11-14-16-17-15-11)19-6-9(13-18-19)8-3-4-10(20-2)12-5-8/h3-7H,1-2H3,(H,14,15,16,17)
• InChIKey: MGYAZKOCOKQAHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.389651
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12935476
• LogD (pH = 7.4): -0.7005551
• Log P: 0.8946132
• 摩尔折射率: 83.3965 cm^3
• 极化性: 27.138811 Å^3
• 极化表面积: 107.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.44
• 极化表面积: 107.29 Å^2