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

• ChemBase ID: 458398
• Molecular Formular: C16H15ClN4
• Molecular Mass: 298.7701
• Monoisotopic Mass: 298.09852418
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H15ClN4/c1-10-5-6-15(20-19-10)21-8-7-14-12(9-21)11-3-2-4-13(17)16(11)18-14/h2-6,18H,7-9H2,1H3
• InChIKey: IRABAUWGRUJAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.81367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.737536
• LogD (pH = 7.4): 2.7677438
• Log P: 2.768143
• Molar Refractivity: 86.8994 cm^3
• Polarizability: 32.83785 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -4.09
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1