N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 392453
• 分子式: C19H15FN6O2
• 平均质量: 378.3598032
• 单一同位素质量: 378.12405197
• SMILES: c1(c(nc([nH]1)CNC(=O)c1[nH]c(=O)[nH]c1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H15FN6O2/c20-12-5-3-4-11(8-12)16-17(13-6-1-2-7-21-13)26-15(25-16)10-22-18(27)14-9-23-19(28)24-14/h1-9H,10H2,(H,22,27)(H,25,26)(H2,23,24,28)
• InChIKey: ZEMTVZPAITWCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.122182
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2395921
• LogD (pH = 7.4): 1.2589495
• Log P: 1.2668363
• 摩尔折射率: 98.7286 cm^3
• 极化性: 39.585056 Å^3
• 极化表面积: 111.8 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: 4
• 质子供体: 4
• Log P: 3.06
• LOG S: -4.57
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 5