N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-imidazole-2-carboxamide

• ChemBase编号: 836220
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1ncc[nH]1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-3-13-11(2)15(19-16(22)14-17-9-10-18-14)21(20-13)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,18)(H,19,22)
• InChIKey: KTKPVKPUCWHXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-1H-imidazole-2-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.333424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8431728
• LogD (pH = 7.4): 2.8397796
• Log P: 2.8446424
• 摩尔折射率: 85.8981 cm^3
• 极化性: 32.20751 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.2
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4