methyl 5-chloro-4-[2-(4-methylphenyl)diazen-1-yl]-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 86030
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: n1(c2ccccc2)c(c(c(n1)C(=O)OC)/N=N/c1ccc(cc1)C)Cl
• Canonical SMILES: COC(=O)c1nn(c(c1/N=N/c1ccc(cc1)C)Cl)c1ccccc1
• InChI: InChI=1S/C18H15ClN4O2/c1-12-8-10-13(11-9-12)20-21-15-16(18(24)25-2)22-23(17(15)19)14-6-4-3-5-7-14/h3-11H,1-2H3
• InChIKey: YAIBQDWUBJJPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-4-[2-(4-methylphenyl)diazen-1-yl]-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 5-chloro-4-[2-(4-methylphenyl)diazen-1-yl]-1-phenylpyrazole-3-carboxylate
• 别名: methyl 5-chloro-4-[2-(4-methylphenyl)diaz-1-enyl]-1-phenyl-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD00109213
• PubChem SID: 162073146
• PubChem CID: 3320287

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.486761
• LogD (pH = 7.4): 5.486762
• Log P: 5.486762
• 摩尔折射率: 100.2391 cm^3
• 极化性: 36.78375 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false