2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 540396
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c12C(N(C(=O)Cn3nc(nc3C)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C23H24N6O/c1-14-7-6-10-20(24-14)23-22-18(17-8-4-5-9-19(17)26-22)11-12-28(23)21(30)13-29-16(3)25-15(2)27-29/h4-10,23,26H,11-13H2,1-3H3
• InChIKey: QDZGBIDJYWAPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.346721
• LogD (pH = 7.4): 2.3754005
• Log P: 2.3757782
• Molar Refractivity: 126.0573 cm^3
• Polarizability: 44.714905 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -6.14
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3