2-[2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]-1H-imidazole

• ChemBase编号: 637459
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: C(=O)(N1C(C=CC1)CCCC)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C18H21N3O/c1-2-3-7-14-8-6-13-21(14)18(22)16-10-5-4-9-15(16)17-19-11-12-20-17/h4-6,8-12,14H,2-3,7,13H2,1H3,(H,19,20)
• InChIKey: HQAQOMIBLKJJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.796051
• LogD (pH = 7.4): 3.3425405
• Log P: 3.361464
• 摩尔折射率: 99.4806 cm^3
• 极化性: 34.01777 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.97
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5