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

• ChemBase编号: 350759
• 分子式: C12H15Cl2N5O
• 平均质量: 316.1864
• 单一同位素质量: 315.06536549
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)Cn1c(c(nc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H15Cl2N5O/c1-7(2)8-4-9(18(3)17-8)16-10(20)5-19-6-15-11(13)12(19)14/h4,6-7H,5H2,1-3H3,(H,16,20)
• InChIKey: UIQJKJYVWLAPQJ-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-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N-(5-isopropyl-2-methylpyrazol-3-yl)acetamide
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.092497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0242472
• LogD (pH = 7.4): 2.0260339
• Log P: 2.0260577
• 摩尔折射率: 90.893 cm^3
• 极化性: 29.641468 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: 1.83
• LOG S: -3.07
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4