2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 382446
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2/c21-14(13-9-17-15(22)19-13)16-7-6-11-8-18-20(10-11)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,16,21)(H2,17,19,22)
• InChIKey: SNFCDAYOUKKDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,3-dihydroimidazole-4-carboxamide
• 别名: 2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1306715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7753039
• LogD (pH = 7.4): 0.76804334
• Log P: 0.7754376
• 摩尔折射率: 82.0981 cm^3
• 极化性: 31.044882 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 1.68
• LOG S: -2.8
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5