5-chloro-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 95779
• 分子式: C11H9ClFN3O
• 平均质量: 253.6600632
• 单一同位素质量: 253.04181782
• SMILES: n1cc(c(n1C)Cl)C(=O)Nc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C11H9ClFN3O/c1-16-10(12)9(6-14-16)11(17)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,15,17)
• InChIKey: DZMRSSFHWUHIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-chloro-N-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide
• 别名: 5-chloro-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide

登记号

• MDL号: MFCD02089685
• PubChem SID: 162082428
• PubChem CID: 2780377

理论计算性质

• Acid pKa: 9.874051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9547249
• LogD (pH = 7.4): 1.9533651
• Log P: 1.9547479
• 摩尔折射率: 75.5172 cm^3
• 极化性: 23.212101 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true