2-chloro-N'-(2-{5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)acetohydrazide

• ChemBase编号: 96329
• 分子式: C12H10ClF3N6O2
• 平均质量: 362.6950096
• 单一同位素质量: 362.05058593
• SMILES: n1c(c2cccc(c2)C(F)(F)F)nnn1CC(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)Cn1nnc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N6O2/c13-5-9(23)17-18-10(24)6-22-20-11(19-21-22)7-2-1-3-8(4-7)12(14,15)16/h1-4H,5-6H2,(H,17,23)(H,18,24)
• InChIKey: APINPBPQMYNDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(2-{5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)acetohydrazide
• IUPAC传统名: 2-chloro-N'-(2-{5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl}acetyl)acetohydrazide
• 别名: N'1-(2-chloroacetyl)-2-{5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazol-2-yl}ethanohydrazide

登记号

• MDL号: MFCD00111447
• PubChem SID: 162082978
• PubChem CID: 2781326

理论计算性质

• Acid pKa: 7.466241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.924636
• LogD (pH = 7.4): 1.6888312
• Log P: 1.9289013
• 摩尔折射率: 100.1358 cm^3
• 极化性: 28.783575 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true