2-[5-(furan-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole

• ChemBase编号: 532399
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1(c2nc3c([nH]2)cccc3)c(nc(n1)C1COCC1)c1cocc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1cocc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N5O2/c1-2-4-14-13(3-1)18-17(19-14)22-16(12-6-8-24-10-12)20-15(21-22)11-5-7-23-9-11/h1-4,6,8,10-11H,5,7,9H2,(H,18,19)
• InChIKey: MEVNRUYMGQOTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(furan-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(furan-3-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• 别名: 2-[5-(3-furyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.113844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0741427
• LogD (pH = 7.4): 3.1117938
• Log P: 3.1122983
• 摩尔折射率: 98.2127 cm^3
• 极化性: 34.55371 Å^3
• 极化表面积: 81.76 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: 2.95
• LOG S: -4.06
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 3