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

• ChemBase编号: 230595
• 分子式: C10H9F3N6O
• 平均质量: 286.2132696
• 单一同位素质量: 286.0789936
• SMILES: n1n(nnc1c1cc(C(F)(F)F)ccc1)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1nnc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N6O/c11-10(12,13)7-3-1-2-6(4-7)9-16-18-19(17-9)5-8(20)15-14/h1-4H,5,14H2,(H,15,20)
• InChIKey: DSRNLSZIIMNWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetohydrazide
• IUPAC传统名: 2-{5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl}acetohydrazide
• 别名: [5-(3-Trifluoromethyl-phenyl)-tetrazol-2-yl]-acetic acid hydrazide

登记号

• MDL号: MFCD00097192
• PubChem SID: 164286505
• PubChem CID: 1241564

理论计算性质

• Acid pKa: 10.906181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6325356
• LogD (pH = 7.4): 1.635631
• Log P: 1.6358019
• 摩尔折射率: 87.0008 cm^3
• 极化性: 23.301275 Å^3
• 极化表面积: 98.72 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): 1.045

产品相关信息

• 纯度: 95%