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

• ChemBase编号: 853146
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: c1(n(ncn1)c1cc2c(cc1)CCC2)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H15N7/c1-10-17-18-19-20(10)8-14-15-9-16-21(14)13-6-5-11-3-2-4-12(11)7-13/h5-7,9H,2-4,8H2,1H3
• InChIKey: ONJMOHPPRPPOQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6803414
• LogD (pH = 7.4): 1.6803997
• Log P: 1.6804004
• 摩尔折射率: 92.3319 cm^3
• 极化性: 29.349653 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: 1.76
• LOG S: -2.75
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3