methyl 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase ID: 614505
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H23N5O3/c1-26-18(25)15-7-13-14(20-10-19-13)9-23(15)17(24)12-8-21-22-16(12)11-5-3-2-4-6-11/h8,10-11,15H,2-7,9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: LVEDJMBLRLLPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• Synonyms: methyl 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.059434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64332193
• LogD (pH = 7.4): 1.2287784
• Log P: 1.2518444
• Molar Refractivity: 95.1866 cm^3
• Polarizability: 35.935715 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.24
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 4