5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole

• ChemBase ID: 445028
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)cc(n[nH]1)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)11-27-15-5-3-14(4-6-15)17-9-18(24-23-17)20(26)25-8-7-16-19(10-25)22-12-21-16/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: AGTMAHRYNANHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-[4-(2-methylpropoxy)phenyl]-2H-pyrazole
• Synonyms: 5-{[3-(4-isobutoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5025526
• LogD (pH = 7.4): 2.0131347
• Log P: 2.0337942
• Molar Refractivity: 103.809 cm^3
• Polarizability: 40.162113 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.7
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5