2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 617925
• 分子式: C24H21FN4O
• 平均质量: 400.4481432
• 单一同位素质量: 400.16993953
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(F)cccc2)n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H21FN4O/c25-18-9-3-1-7-16(18)23-21-15(14-6-2-4-10-19(14)26-21)12-13-29(23)24(30)22-17-8-5-11-20(17)27-28-22/h1-4,6-7,9-10,23,26H,5,8,11-13H2,(H,27,28)
• InChIKey: NTCDGNOVMFGKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-fluorophenyl)-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 13.854131
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4431148
• LogD (pH = 7.4): 4.4431186
• Log P: 4.4431186
• 摩尔折射率: 114.5433 cm^3
• 极化性: 43.440598 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.06
• LOG S: -7.08
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2