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

• ChemBase ID: 617925
• Molecular Formular: C24H21FN4O
• Molecular Mass: 400.4481432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.854131
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4431148
• LogD (pH = 7.4): 4.4431186
• Log P: 4.4431186
• Molar Refractivity: 114.5433 cm^3
• Polarizability: 43.440598 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.06
• LOG S: -7.08
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2