1-[2-(1H-imidazol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 624605
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(nn1CCc1[nH]cnc1)Cc1c(OC)cccc1)C1COCC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1COCC1)CCc1cnc[nH]1
• InChI: InChI=1S/C19H23N5O2/c1-25-17-5-3-2-4-14(17)10-18-22-19(15-7-9-26-12-15)24(23-18)8-6-16-11-20-13-21-16/h2-5,11,13,15H,6-10,12H2,1H3,(H,20,21)
• InChIKey: CCQHDXZOKCPPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[2-(3H-imidazol-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxybenzyl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.433356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81865734
• LogD (pH = 7.4): 1.3441793
• Log P: 1.5218794
• 摩尔折射率: 110.6917 cm^3
• 极化性: 37.322094 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: 0.92
• LOG S: -2.56
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7