2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-methyl-1,3-thiazole

• ChemBase ID: 843667
• Molecular Formular: C15H14ClN3S
• Molecular Mass: 303.80976
• Monoisotopic Mass: 303.05969614
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(c1nc(cs1)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)c1scc(n1)C
• InChI: InChI=1S/C15H14ClN3S/c1-9-8-20-15(17-9)19-5-4-14-12(7-19)11-6-10(16)2-3-13(11)18-14/h2-3,6,8,18H,4-5,7H2,1H3
• InChIKey: KUJIQKIEGMVJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-methyl-1,3-thiazole
• IUPAC Traditional name: 2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-methyl-1,3-thiazole
• Synonyms: 8-chloro-2-(4-methyl-1,3-thiazol-2-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.791731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7128384
• LogD (pH = 7.4): 3.7141538
• Log P: 3.7141707
• Molar Refractivity: 83.5612 cm^3
• Polarizability: 32.35964 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.36
• LOG S: -5.69
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1