N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 364907
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C21H19N5O/c1-16-14-19(26(24-16)18-10-6-3-7-11-18)23-20(27)15-25-13-12-22-21(25)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,23,27)
• InChIKey: QHADKWNPNLBLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(5-methyl-2-phenylpyrazol-3-yl)-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.785161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7593818
• LogD (pH = 7.4): 3.3032994
• Log P: 3.321987
• 摩尔折射率: 115.5795 cm^3
• 极化性: 40.740116 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.87
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5