2-chloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]acetohydrazide

• ChemBase编号: 95721
• 分子式: C13H10ClF3N4O2
• 平均质量: 346.6923096
• 单一同位素质量: 346.04443792
• SMILES: n1(c2ccccc2)c(c(cn1)C(=O)NNC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)NNC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H10ClF3N4O2/c14-6-10(22)19-20-12(23)9-7-18-21(11(9)13(15,16)17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,19,22)(H,20,23)
• InChIKey: KSHVIFLVLMXHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]acetohydrazide
• IUPAC传统名: 2-chloro-N'-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]acetohydrazide
• 别名: N'4-(2-chloroacetyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide

登记号

• MDL号: MFCD00112558
• PubChem SID: 162082370
• PubChem CID: 2780290

理论计算性质

• Acid pKa: 6.3538933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6054233
• LogD (pH = 7.4): 0.9276107
• Log P: 1.6554487
• 摩尔折射率: 76.9684 cm^3
• 极化性: 28.336588 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true