1-{2-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 499421
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: n1(c(ncn1)CCn1nnnc1)c1cc2c(cc1)CCC2
• Canonical SMILES: C1Cc2c(C1)cc(cc2)n1ncnc1CCn1cnnn1
• InChI: InChI=1S/C14H15N7/c1-2-11-4-5-13(8-12(11)3-1)21-14(15-9-17-21)6-7-20-10-16-18-19-20/h4-5,8-10H,1-3,6-7H2
• InChIKey: MBXQBNPFCTUJMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7941072
• LogD (pH = 7.4): 1.7943454
• Log P: 1.7943484
• 摩尔折射率: 92.5906 cm^3
• 极化性: 29.351742 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.2
• LOG S: -3.13
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4