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

• ChemBase编号: 726054
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(n1)CCOC)CCc1ccccc1)C1CNCC1
• Canonical SMILES: COCCc1nn(c(n1)C1CNCC1)CCc1ccccc1
• InChI: InChI=1S/C17H24N4O/c1-22-12-9-16-19-17(15-7-10-18-13-15)21(20-16)11-8-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3
• InChIKey: BYRHMYCVRRFWHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2628423
• LogD (pH = 7.4): -0.82079566
• Log P: 2.0964403
• 摩尔折射率: 99.3976 cm^3
• 极化性: 33.593018 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.8
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7