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

• ChemBase编号: 619882
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(nn1c1cc2c(cc1)CCC2)C1COCC1)c1[nH]nnc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1cnn[nH]1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H18N6O/c1-2-11-4-5-14(8-12(11)3-1)23-17(15-9-18-22-20-15)19-16(21-23)13-6-7-24-10-13/h4-5,8-9,13H,1-3,6-7,10H2,(H,18,20,22)
• InChIKey: HVQMRHBZGOYJFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8743963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.529403
• LogD (pH = 7.4): 1.9470801
• Log P: 2.5468545
• 摩尔折射率: 102.1186 cm^3
• 极化性: 34.619102 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.93
• LOG S: -4.05
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3