2-methyl-1-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole

• ChemBase编号: 331666
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c(cc2c1cccc2)C)CCc1nc(n[nH]1)C1COCC1
• Canonical SMILES: Cc1cc2c(n1CCc1[nH]nc(n1)C1COCC1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-10-13-4-2-3-5-15(13)21(12)8-6-16-18-17(20-19-16)14-7-9-22-11-14/h2-5,10,14H,6-9,11H2,1H3,(H,18,19,20)
• InChIKey: VONFLYNGSSYLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole
• IUPAC传统名: 2-methyl-1-{2-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}indole
• 别名: 2-methyl-1-{2-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 9.562957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.773361
• LogD (pH = 7.4): 2.7709439
• Log P: 2.7738395
• 摩尔折射率: 87.3115 cm^3
• 极化性: 33.587708 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.27
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4