1-phenyl-N-[2-({1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}formamido)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 246057
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: c1(nn(c2c1CCC2)c1ccccc1)C(=O)NCCNC(=O)c1nn(c2c1CCC2)c1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CCC2)c1ccccc1)NCCNC(=O)c1nn(c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C28H28N6O2/c35-27(25-21-13-7-15-23(21)33(31-25)19-9-3-1-4-10-19)29-17-18-30-28(36)26-22-14-8-16-24(22)34(32-26)20-11-5-2-6-12-20/h1-6,9-12H,7-8,13-18H2,(H,29,35)(H,30,36)
• InChIKey: NSWVHQUUIYOGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[2-({1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}formamido)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: 1-phenyl-N-[2-({1-phenyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}formamido)ethyl]-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: 1-phenyl-N-[2-({1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}formamido)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

登记号

• MDL号: MFCD23144206
• PubChem SID: 164301967
• PubChem CID: 71757864

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 13.90503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.410493
• LogD (pH = 7.4): 4.4104953
• Log P: 4.4104953
• 摩尔折射率: 139.902 cm^3
• 极化性: 52.720707 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7

分子性质

理化性质

• 疏水性(logP): 4.034

产品相关信息

• 纯度: 95%