3-(2-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol

• ChemBase ID: 631679
• Molecular Formular: C24H25N3OS
• Molecular Mass: 403.5398
• Monoisotopic Mass: 403.17183344
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1nc(cs1)C(C)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C24H25N3OS/c1-15(2)21-14-29-22(25-21)13-27-11-10-19-18-8-3-4-9-20(18)26-23(19)24(27)16-6-5-7-17(28)12-16/h3-9,12,14-15,24,26,28H,10-11,13H2,1-2H3
• InChIKey: GIZLWWHOUISKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC Traditional name: 3-{2-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• Synonyms: 3-{2-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.189844
• LogD (pH = 7.4): 5.279512
• Log P: 5.2852936
• Molar Refractivity: 118.0789 cm^3
• Polarizability: 46.64326 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.68
• LOG S: -5.67
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3