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

• ChemBase编号: 775683
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n(nc(n1)C1COCC1)C1Cc2c(C1)cccc2)c1[nH]cnc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1cnc[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-2-4-13-8-15(7-12(13)3-1)23-18(16-9-19-11-20-16)21-17(22-23)14-5-6-24-10-14/h1-4,9,11,14-15H,5-8,10H2,(H,19,20)
• InChIKey: GJONIHCMYPJVBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7545432
• LogD (pH = 7.4): 2.0419526
• Log P: 2.0490277
• 摩尔折射率: 113.0369 cm^3
• 极化性: 34.740158 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.66
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3