2-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 396597
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c12C(N(C(=O)Cc3nc(n[nH]3)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C22H22N6O/c1-13-6-5-9-18(23-13)22-21-16(15-7-3-4-8-17(15)25-21)10-11-28(22)20(29)12-19-24-14(2)26-27-19/h3-9,22,25H,10-12H2,1-2H3,(H,24,26,27)
• InChIKey: WKMPFQXELIKDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.85147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.619946
• LogD (pH = 7.4): 2.633441
• Log P: 2.6484704
• Molar Refractivity: 111.1008 cm^3
• Polarizability: 42.95104 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -6.01
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3