2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 744435
• Molecular Formular: C15H13ClN4OS
• Molecular Mass: 332.80792
• Monoisotopic Mass: 332.04985974
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1nc(cs1)C(=O)N)C2
• Canonical SMILES: NC(=O)c1csc(n1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C15H13ClN4OS/c16-10-3-1-2-8-9-6-20(5-4-11(9)18-13(8)10)15-19-12(7-22-15)14(17)21/h1-3,7,18H,4-6H2,(H2,17,21)
• InChIKey: QFSAPEZVTDYERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.81929
• LogD (pH = 7.4): 2.819291
• Log P: 2.819291
• Molar Refractivity: 87.6761 cm^3
• Polarizability: 33.498394 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.74
• LOG S: -3.1
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2