3-(1-methyl-1H-imidazol-2-yl)-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridazine

• ChemBase ID: 708988
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nnc(c3n(ccn3)C)cc1)C2
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H18N6/c1-24-11-9-20-19(24)16-6-7-18(23-22-16)25-10-8-14-13-4-2-3-5-15(13)21-17(14)12-25/h2-7,9,11,21H,8,10,12H2,1H3
• InChIKey: LHIGCWVQXUSIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridazine
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-6-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridazine
• Synonyms: 2-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.43362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7753496
• LogD (pH = 7.4): 2.7772322
• Log P: 2.7772563
• Molar Refractivity: 109.9738 cm^3
• Polarizability: 38.07076 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.44
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2