2-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole

• ChemBase ID: 373670
• Molecular Formular: C21H18FN3S
• Molecular Mass: 363.4511232
• Monoisotopic Mass: 363.12054681
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1nccs1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C21H18FN3S/c22-15-7-5-14(6-8-15)21-20-17(16-3-1-2-4-18(16)24-20)9-11-25(21)13-19-23-10-12-26-19/h1-8,10,12,21,24H,9,11,13H2
• InChIKey: QCPURNUUWMOOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• IUPAC Traditional name: 2-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• Synonyms: 1-(4-fluorophenyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.271519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2981305
• LogD (pH = 7.4): 4.3558803
• Log P: 4.3566685
• Molar Refractivity: 102.5215 cm^3
• Polarizability: 40.221596 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 4.06
• LOG S: -4.98