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

• ChemBase编号: 793699
• 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)c1cc(=O)[nH][nH]1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H15FN6O2/c20-12-5-3-4-11(8-12)17-18(13-6-1-2-7-21-13)24-15(23-17)10-22-19(28)14-9-16(27)26-25-14/h1-9H,10H2,(H,22,28)(H,23,24)(H2,25,26,27)
• InChIKey: CUWIPLCCYBITJV-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}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0483785
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.23102239
• LogD (pH = 7.4): -0.373127
• Log P: 0.45222732
• 摩尔折射率: 110.0256 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: 1.76
• LOG S: -3.46
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 5