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

• ChemBase编号: 857648
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc(=O)[nH][nH]1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H18N6O2/c1-12-5-7-13(8-6-12)18-19(14-4-2-3-9-21-14)24-16(23-18)11-22-20(28)15-10-17(27)26-25-15/h2-10H,11H2,1H3,(H,22,28)(H,23,24)(H2,25,26,27)
• InChIKey: HRVSIYXPWSASOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{[4-(4-methylphenyl)-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: 5.050052
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.60120237
• LogD (pH = 7.4): -0.0023783501
• Log P: 0.8214336
• 摩尔折射率: 114.8504 cm^3
• 极化性: 41.69988 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: 2.2
• LOG S: -3.81
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 5