1-(2-fluorophenyl)-2-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 697727
• Molecular Formular: C24H18FN5O
• Molecular Mass: 411.4310232
• Monoisotopic Mass: 411.14953844
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1c2[nH]c3c(c2CCN1C(=O)c1cnn2c1nccc2)cccc3
• InChI: InChI=1S/C24H18FN5O/c25-19-8-3-1-7-17(19)22-21-16(15-6-2-4-9-20(15)28-21)10-13-29(22)24(31)18-14-27-30-12-5-11-26-23(18)30/h1-9,11-12,14,22,28H,10,13H2
• InChIKey: XLAYFZUITDVZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(2-fluorophenyl)-2-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(2-fluorophenyl)-2-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6610284
• LogD (pH = 7.4): 3.661032
• Log P: 3.661032
• Molar Refractivity: 126.0308 cm^3
• Polarizability: 44.052296 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.98
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2