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

• ChemBase编号: 330864
• 分子式: C15H13Cl2N5O
• 平均质量: 350.20262
• 单一同位素质量: 349.04971542
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1c(c(nc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H13Cl2N5O/c1-21-12(7-11(20-21)10-5-3-2-4-6-10)19-13(23)8-22-9-18-14(16)15(22)17/h2-7,9H,8H2,1H3,(H,19,23)
• InChIKey: KTHWOEKINFGUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.029312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.682766
• LogD (pH = 7.4): 2.6842215
• Log P: 2.684241
• 摩尔折射率: 101.8643 cm^3
• 极化性: 35.03424 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: 2.73
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4