5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase ID: 720988
• Molecular Formular: C23H22FN3OS
• Molecular Mass: 407.5036832
• Monoisotopic Mass: 407.14676156
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1sc(nc1)C
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C23H22FN3OS/c1-14-25-12-16(29-14)13-27-10-9-18-17-5-3-4-6-20(17)26-22(18)23(27)15-7-8-19(24)21(11-15)28-2/h3-8,11-12,23,26H,9-10,13H2,1-2H3
• InChIKey: BRGMMJPNLDYMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC Traditional name: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• Synonyms: 1-(4-fluoro-3-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1369295
• LogD (pH = 7.4): 4.3772225
• Log P: 4.3813353
• Molar Refractivity: 113.8825 cm^3
• Polarizability: 44.49292 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -5.47
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3