1-{[1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 470965
• 分子式: C13H13F2N7O
• 平均质量: 321.2854264
• 单一同位素质量: 321.11496451
• SMILES: c1(n(nc(n1)CCOC)c1cc(c(cc1)F)F)Cn1nnnc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1cnnn1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H13F2N7O/c1-23-5-4-12-17-13(7-21-8-16-19-20-21)22(18-12)9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: FZZLYGJSXUQXKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2977666
• LogD (pH = 7.4): 1.2978016
• Log P: 1.2978021
• 摩尔折射率: 91.22 cm^3
• 极化性: 28.629175 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.56
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6