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

• ChemBase ID: 597098
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(=O)n(c2c(n1Cc1c(nn(c1)C)C)cc(C(=O)OC)cn2)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1cn(nc1C)C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C20H25N5O3/c1-13-15(11-23(2)22-13)12-24-17-9-14(19(26)28-3)10-21-18(17)25(20(24)27)16-7-5-4-6-8-16/h9-11,16H,4-8,12H2,1-3H3
• InChIKey: RDDKGOVWFAONPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6979425
• LogD (pH = 7.4): 2.6986353
• Log P: 2.6986442
• Molar Refractivity: 115.5302 cm^3
• Polarizability: 39.414955 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -3.61
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 5