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

• ChemBase编号: 229243
• 分子式: C22H19Cl3N2O
• 平均质量: 433.75806
• 单一同位素质量: 432.05629628
• SMILES: N1(N=C2C(C1c1ccc(cc1)Cl)CCC/C/2=C/c1ccc(Cl)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C2C(C1c1ccc(cc1)Cl)CCC/C/2=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C22H19Cl3N2O/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: LMUSDELPFRNPKF-VBKFSLOCSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02696222
• PubChem SID: 164285153
• PubChem CID: 6390906

理论计算性质

• Acid pKa: 17.921946
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4999905
• LogD (pH = 7.4): 6.4999948
• Log P: 6.4999948
• 摩尔折射率: 114.947 cm^3
• 极化性: 44.2052 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

• 疏水性(logP): 6.557

产品相关信息

• 纯度: 95%