2-methyl-6-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 351145
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: c12C(N(C(=O)c3nn(c(=O)cc3)C)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C24H22N4O2/c1-15-7-3-4-8-16(15)23-22-18(17-9-5-6-10-19(17)25-22)13-14-28(23)24(30)20-11-12-21(29)27(2)26-20/h3-12,23,25H,13-14H2,1-2H3
• InChIKey: UXHLBAUIGULQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-6-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridazin-3-one
• Synonyms: 2-methyl-6-{[1-(2-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6075685
• LogD (pH = 7.4): 3.6075685
• Log P: 3.6075685
• Molar Refractivity: 116.9548 cm^3
• Polarizability: 44.90937 Å^3
• Polar Surface Area: 68.77 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: 2.42
• LOG S: -6.99
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2