3-(oxolan-3-yl)-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 483557
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(n(nc1C1COCC1)CCc1ccccc1)CN1CCCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)CN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-6-16(7-3-1)8-12-23-18(14-22-10-4-5-11-22)20-19(21-23)17-9-13-24-15-17/h1-3,6-7,17H,4-5,8-15H2
• InChIKey: ZRSDUZWFYURQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxolan-3-yl)-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2491524
• LogD (pH = 7.4): 2.5629525
• Log P: 2.6886892
• 摩尔折射率: 107.5339 cm^3
• 极化性: 36.625805 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6