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

• ChemBase编号: 422282
• 分子式: C13H17Cl2N5O
• 平均质量: 330.21298
• 单一同位素质量: 329.08101555
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1c(c(nc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C13H17Cl2N5O/c1-13(2,3)8-5-9(19(4)18-8)17-10(21)6-20-7-16-11(14)12(20)15/h5,7H,6H2,1-4H3,(H,17,21)
• InChIKey: UPBLZAGIEBLHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.087585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5803502
• LogD (pH = 7.4): 2.5820494
• Log P: 2.582072
• 摩尔折射率: 95.394 cm^3
• 极化性: 31.464802 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: 2.23
• LOG S: -3.51
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4