4-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole

• ChemBase ID: 507384
• Molecular Formular: C21H15ClFN3OS
• Molecular Mass: 411.8797032
• Monoisotopic Mass: 411.06083902
• SMILES: c12C(N(C(=O)c3ncsc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cscn1)Cl
• InChI: InChI=1S/C21H15ClFN3OS/c22-14-5-3-6-15(23)18(14)20-19-13(12-4-1-2-7-16(12)25-19)8-9-26(20)21(27)17-10-28-11-24-17/h1-7,10-11,20,25H,8-9H2
• InChIKey: PVEQWPBHBGGSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 4-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.89
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 4.21

JChem

• Molar Refractivity: 107.9564 cm^3
• Polarizability: 41.669395 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.176428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6299925
• LogD (pH = 7.4): 4.629993
• Log P: 4.629993