N'-(2-{5-[3,5-bis(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}propanoyl)-2-chloroacetohydrazide

• ChemBase编号: 96327
• 分子式: C14H11ClF6N6O2
• 平均质量: 444.7195592
• 单一同位素质量: 444.05362062
• SMILES: n1(nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nn1)C(C(=O)NNC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NNC(=O)C(n1nnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C14H11ClF6N6O2/c1-6(12(29)24-22-10(28)5-15)27-25-11(23-26-27)7-2-8(13(16,17)18)4-9(3-7)14(19,20)21/h2-4,6H,5H2,1H3,(H,22,28)(H,24,29)
• InChIKey: WQRYIHPVMZIUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-{5-[3,5-bis(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}propanoyl)-2-chloroacetohydrazide
• IUPAC传统名: N'-(2-{5-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl}propanoyl)-2-chloroacetohydrazide
• 别名: N'1-(2-chloroacetyl)-2-{5-[3,5-di(trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazol-2-yl}propanohydrazide

登记号

• MDL号: MFCD00103919
• PubChem SID: 162082976
• PubChem CID: 2781324

理论计算性质

• Acid pKa: 6.6736016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3060274
• LogD (pH = 7.4): 2.684787
• Log P: 3.3317208
• 摩尔折射率: 110.6034 cm^3
• 极化性: 32.15114 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true