1-[(4-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 840977
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(n(nc1C1COCC1)Cc1ccc(cc1)C)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1c1ccc[nH]1)C1COCC1
• InChI: InChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)11-22-18(16-3-2-9-19-16)20-17(21-22)15-8-10-23-12-15/h2-7,9,15,19H,8,10-12H2,1H3
• InChIKey: PTKSVCWMTGMMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1,2,4-triazole
• 别名: 1-(4-methylbenzyl)-5-(1H-pyrrol-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 14.703225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3916068
• LogD (pH = 7.4): 3.3916278
• Log P: 3.391628
• 摩尔折射率: 112.1473 cm^3
• 极化性: 34.594227 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: 2.01
• LOG S: -3.17
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4