(2Z)-4-chloro-3-hydroxy-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)but-2-enamide

• ChemBase编号: 234434
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)/C=C(\O)/CCl
• Canonical SMILES: ClC/C(=C/C(=O)Nc1cc(nn1c1ccccc1)C)/O
• InChI: InChI=1S/C14H14ClN3O2/c1-10-7-13(16-14(20)8-12(19)9-15)18(17-10)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3,(H,16,20)/b12-8-
• InChIKey: AHGZJQYUVRZMIO-WQLSENKSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-4-chloro-3-hydroxy-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)but-2-enamide
• IUPAC传统名: (2Z)-4-chloro-3-hydroxy-N-(5-methyl-2-phenylpyrazol-3-yl)but-2-enamide
• 别名: (2Z)-4-chloro-3-hydroxy-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)but-2-enamide

登记号

• MDL号: MFCD06357845
• PubChem SID: 164290344
• PubChem CID: 54686964

理论计算性质

• Acid pKa: 5.859879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9056613
• LogD (pH = 7.4): 0.51509935
• Log P: 2.0633376
• 摩尔折射率: 80.1667 cm^3
• 极化性: 29.941225 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.363

产品相关信息

• 纯度: 95%