1-(2,3-dihydro-1H-inden-5-yl)-3-ethyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole

• ChemBase编号: 322856
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(nc(n1)CC)c1cc2c(cc1)CCC2)C1c2n(nnn2)CCCC1
• Canonical SMILES: CCc1nc(n(n1)c1ccc2c(c1)CCC2)C1CCCCn2c1nnn2
• InChI: InChI=1S/C19H23N7/c1-2-17-20-18(16-8-3-4-11-25-19(16)21-23-24-25)26(22-17)15-10-9-13-6-5-7-14(13)12-15/h9-10,12,16H,2-8,11H2,1H3
• InChIKey: YQYYEXIUQWZFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-ethyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-ethyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazole
• 别名: 9-[1-(2,3-dihydro-1H-inden-5-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0963707
• LogD (pH = 7.4): 4.096404
• Log P: 4.0964046
• 摩尔折射率: 113.8876 cm^3
• 极化性: 37.7401 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3