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

• ChemBase ID: 392284
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-6-14-11-16(23-22-14)19(25)24-10-9-15-17(12-24)21-18(20-15)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: DNOKKJKZQZZUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.757597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9795731
• LogD (pH = 7.4): 2.2094712
• Log P: 2.2153316
• Molar Refractivity: 107.7584 cm^3
• Polarizability: 36.88332 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: 1.41
• LOG S: -2.85
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4