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

• ChemBase ID: 786842
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-13(2)10-15-11-17(24-23-15)20(26)25-9-8-16-18(12-25)22-19(21-16)14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: ZXOUPPYOHXMVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.741876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2665977
• LogD (pH = 7.4): 2.4964223
• Log P: 2.5023506
• Molar Refractivity: 112.307 cm^3
• Polarizability: 38.725418 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.24
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4