N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(4-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 819841
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1cc(nc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1cnc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-12-8-15(20(2)19-12)18-16(22)10-21-9-14(17-11-21)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,22)
• InChIKey: PHEJZVNVTNCEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(4-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-(4-phenylimidazol-1-yl)acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(4-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.103424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3244743
• LogD (pH = 7.4): 1.6648141
• Log P: 1.672334
• 摩尔折射率: 95.7838 cm^3
• 极化性: 32.89727 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.65
• LOG S: -2.76
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4