1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 663979
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(n(nc(n1)CCOC)CCc1[nH]cnc1)C1(OCCC1)C
• Canonical SMILES: COCCc1nn(c(n1)C1(C)CCCO1)CCc1cnc[nH]1
• InChI: InChI=1S/C15H23N5O2/c1-15(6-3-8-22-15)14-18-13(5-9-21-2)19-20(14)7-4-12-10-16-11-17-12/h10-11H,3-9H2,1-2H3,(H,16,17)
• InChIKey: VGQUBPBYHTUBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[2-(3H-imidazol-4-yl)ethyl]-3-(2-methoxyethyl)-5-(2-methyloxolan-2-yl)-1,2,4-triazole
• 别名: 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-5-(2-methyltetrahydrofuran-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.432922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27078322
• LogD (pH = 7.4): 0.254655
• Log P: 0.4322617
• 摩尔折射率: 95.1167 cm^3
• 极化性: 31.53264 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.47
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7