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

• ChemBase编号: 557230
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1cc(nc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cnc(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)16-10-17(23(4)22-16)21-18(25)12-24-11-15(20-13-24)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,21,25)
• InChIKey: FRAJKBIXNIZUIW-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-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-(4-phenylimidazol-1-yl)acetamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(4-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.088657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.12436
• LogD (pH = 7.4): 3.464355
• Log P: 3.4718704
• 摩尔折射率: 109.4862 cm^3
• 极化性: 38.427914 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: 2.97
• LOG S: -4.2
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5