4-[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 569927
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C15H16N4O/c1-2-13-4-3-9-19(13)15(20)12-5-7-14(8-6-12)18-10-16-17-11-18/h3-8,10-11,13H,2,9H2,1H3
• InChIKey: NKHPRCOWMXBJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)phenyl]-1,2,4-triazole
• 别名: 4-{4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3686032
• LogD (pH = 7.4): 1.3687375
• Log P: 1.3687392
• 摩尔折射率: 90.3868 cm^3
• 极化性: 29.442001 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3