2-chloro-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one

• ChemBase编号: 229241
• 分子式: C22H19ClF2N2O
• 平均质量: 400.8488664
• 单一同位素质量: 400.11539736
• SMILES: N1(N=C2C(C1c1ccc(cc1)F)CCC/C/2=C/c1ccc(F)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C2C(C1c1ccc(cc1)F)CCC/C/2=C/c1ccc(cc1)F
• InChI: InChI=1S/C22H19ClF2N2O/c23-13-20(28)27-22(15-6-10-18(25)11-7-15)19-3-1-2-16(21(19)26-27)12-14-4-8-17(24)9-5-14/h4-12,19,22H,1-3,13H2/b16-12-
• InChIKey: JPYQTIYPHKOIPB-VBKFSLOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• 别名: 2-Chloro-1-[7-(4-fluoro-benzylidene)-3-(4-fluoro-phenyl)-3,3a,4,5,6,7-hexahydro-indazol-2-yl]-ethanone

登记号

• MDL号: MFCD06660589
• PubChem SID: 164285151
• PubChem CID: 6390904

理论计算性质

• Acid pKa: 17.921946
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5773053
• LogD (pH = 7.4): 5.577309
• Log P: 5.577309
• 摩尔折射率: 105.7702 cm^3
• 极化性: 39.8191 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 140 - 142°C
• 疏水性(logP): 5.417

产品相关信息

• 纯度: 95%