methyl 3-cyclohexyl-2-oxo-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase ID: 503061
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)CCn1cnnc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(CCn1cnnc1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H22N6O3/c1-27-17(25)13-9-15-16(19-10-13)24(14-5-3-2-4-6-14)18(26)23(15)8-7-22-11-20-21-12-22/h9-12,14H,2-8H2,1H3
• InChIKey: BSZBHQBHOKBPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexyl-2-oxo-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-cyclohexyl-2-oxo-1-[2-(1,2,4-triazol-4-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylate
• Synonyms: methyl 3-cyclohexyl-2-oxo-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 1.361416
• Molar Refractivity: 99.5794 cm^3
• Polarizability: 36.902176 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3611432
• LogD (pH = 7.4): 1.3614125

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0