1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 684758
• 分子式: C14H14N6
• 平均质量: 266.30116
• 单一同位素质量: 266.12799448
• SMILES: c1(n(nc(n1)C)C1Cc2c(C1)cccc2)c1[nH]nnc1
• Canonical SMILES: Cc1nn(c(n1)c1cnn[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C14H14N6/c1-9-16-14(13-8-15-19-17-13)20(18-9)12-6-10-4-2-3-5-11(10)7-12/h2-5,8,12H,6-7H2,1H3,(H,15,17,19)
• InChIKey: AMTPMPZHZKSJOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.934907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.993413
• LogD (pH = 7.4): 1.4498247
• Log P: 2.0086458
• 摩尔折射率: 98.1308 cm^3
• 极化性: 28.37781 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2