4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-propyl-1,3-thiazole

• ChemBase ID: 674847
• Molecular Formular: C18H18ClN3OS
• Molecular Mass: 359.87302
• Monoisotopic Mass: 359.08591089
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1nc(sc1)CCC)C2
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H18ClN3OS/c1-2-4-16-20-15(10-24-16)18(23)22-8-7-14-12(9-22)11-5-3-6-13(19)17(11)21-14/h3,5-6,10,21H,2,4,7-9H2,1H3
• InChIKey: DUBOYSTUMPZKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7425163
• LogD (pH = 7.4): 3.7425184
• Log P: 3.7425184
• Molar Refractivity: 97.2362 cm^3
• Polarizability: 37.86448 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.3
• LOG S: -4.63
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3