2,6-dichloro-4-[5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline

• ChemBase编号: 81784
• 分子式: C12H8Cl3N5O
• 平均质量: 344.58382
• 单一同位素质量: 342.97944294
• SMILES: n1c(c2c(n(C)nc2)Cl)onc1c1cc(c(c(c1)Cl)N)Cl
• Canonical SMILES: Clc1n(C)ncc1c1onc(n1)c1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C12H8Cl3N5O/c1-20-10(15)6(4-17-20)12-18-11(19-21-12)5-2-7(13)9(16)8(14)3-5/h2-4H,16H2,1H3
• InChIKey: STZLGDMURVYERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-[5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline
• IUPAC传统名: 2,6-dichloro-4-[5-(5-chloro-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline
• 别名: 2,6-dichloro-4-[5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline

登记号

• MDL号: MFCD02682086
• PubChem SID: 162068903
• PubChem CID: 2777751

理论计算性质

• Acid pKa: 16.084505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.09689
• LogD (pH = 7.4): 3.0968978
• Log P: 3.0968978
• 摩尔折射率: 115.2061 cm^3
• 极化性: 31.522467 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true