1-[4-(1H-imidazol-1-yl)phenyl]-3-(5-oxo-1-propylpyrrolidin-3-yl)urea

• ChemBase编号: 451627
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1ccc(n2cncc2)cc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H21N5O2/c1-2-8-21-11-14(10-16(21)23)20-17(24)19-13-3-5-15(6-4-13)22-9-7-18-12-22/h3-7,9,12,14H,2,8,10-11H2,1H3,(H2,19,20,24)
• InChIKey: OFJYNWJIYHUGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-yl)phenyl]-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-[4-(imidazol-1-yl)phenyl]-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• 别名: N-[4-(1H-imidazol-1-yl)phenyl]-N'-(5-oxo-1-propylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 14.887097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5118929
• LogD (pH = 7.4): 0.954681
• Log P: 0.9872292
• 摩尔折射率: 101.8162 cm^3
• 极化性: 34.961327 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5