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

• ChemBase编号: 229333
• 分子式: C18H17ClN2OS2
• 平均质量: 376.92338
• 单一同位素质量: 376.04708285
• SMILES: N1(N=C2C(C1c1sccc1)CCC/C/2=C/c1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C2C(C1c1cccs1)CCC/C/2=C/c1cccs1
• InChI: InChI=1S/C18H17ClN2OS2/c19-11-16(22)21-18(15-7-3-9-24-15)14-6-1-4-12(17(14)20-21)10-13-5-2-8-23-13/h2-3,5,7-10,14,18H,1,4,6,11H2/b12-10-
• InChIKey: CHKHGJBMVRVZGK-BENRWUELSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03152394
• PubChem SID: 164285243
• PubChem CID: 5943054

理论计算性质

• Acid pKa: 17.914791
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1176577
• LogD (pH = 7.4): 5.1176677
• Log P: 5.117668
• 摩尔折射率: 99.1172 cm^3
• 极化性: 37.81099 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: 94 - 99°C
• 疏水性(logP): 4.423

产品相关信息

• 纯度: 95%