2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide

• ChemBase编号: 676920
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: c1(nc([nH]c1C)C1CN(C(=O)C1)c1cc(c(cc1)F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc([nH]c1C)C1CC(=O)N(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H16F2N4O2/c1-8-14(16(24)19-2)21-15(20-8)9-5-13(23)22(7-9)10-3-4-11(17)12(18)6-10/h3-4,6,9H,5,7H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: XXTCLYDXWJDZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide
• 别名: 2-[1-(3,4-difluorophenyl)-5-oxo-3-pyrrolidinyl]-N,5-dimethyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.865078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81722075
• LogD (pH = 7.4): 0.8255678
• Log P: 0.8269953
• 摩尔折射率: 83.0135 cm^3
• 极化性: 30.532532 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3