N'-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)-3,5-bis(trifluoromethyl)benzohydrazide

• ChemBase编号: 95910
• 分子式: C16H10Cl2F6N8O2
• 平均质量: 531.1994192
• 单一同位素质量: 530.02079628
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)NNC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nn1
• Canonical SMILES: O=C(Cn1nnc(n1)Cn1cnc(c1Cl)Cl)NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H10Cl2F6N8O2/c17-12-13(18)31(6-25-12)4-10-26-30-32(29-10)5-11(33)27-28-14(34)7-1-8(15(19,20)21)3-9(2-7)16(22,23)24/h1-3,6H,4-5H2,(H,27,33)(H,28,34)
• InChIKey: LIRNTHDVWKNDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)-3,5-bis(trifluoromethyl)benzohydrazide
• IUPAC传统名: N'-(2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}acetyl)-3,5-bis(trifluoromethyl)benzohydrazide
• 别名: N'1-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetraazol-2-yl}acetyl)-3,5-di(trifluoromethyl)benzene-1-carbohydrazide

登记号

• MDL号: MFCD00108978
• PubChem SID: 162082559
• PubChem CID: 2780626

理论计算性质

• Acid pKa: 6.0531435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8155522
• LogD (pH = 7.4): 2.0124767
• Log P: 2.9141324
• 摩尔折射率: 119.2625 cm^3
• 极化性: 38.0515 Å^3
• 极化表面积: 119.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false