(6E)-1-phenyl-6-(phenylmethylidene)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase编号: 253607
• 分子式: C20H16N2O2
• 平均质量: 316.35324
• 单一同位素质量: 316.12117776
• SMILES: c12c(nn(c1/C(=C/c1ccccc1)/CC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CC/C/2=C\c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16N2O2/c23-20(24)18-17-12-11-15(13-14-7-3-1-4-8-14)19(17)22(21-18)16-9-5-2-6-10-16/h1-10,13H,11-12H2,(H,23,24)/b15-13+
• InChIKey: LUIFIKCIOJNWNE-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: (6E)-1-phenyl-6-(phenylmethylidene)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC传统名: (6E)-1-phenyl-6-(phenylmethylidene)-4H,5H-cyclopenta[c]pyrazole-3-carboxylic acid
• 别名: (6E)-6-benzylidene-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD09702169
• PubChem SID: 164309517
• PubChem CID: 16227923

理论计算性质

• Acid pKa: 3.137561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3753366
• LogD (pH = 7.4): 1.2555722
• Log P: 4.7114296
• 摩尔折射率: 94.1572 cm^3
• 极化性: 35.814377 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.908

产品相关信息

• 纯度: 95%