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

• ChemBase ID: 671399
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)nc[nH]2)C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)6-11-7-14(19(3)18-11)15(21)20-5-4-12-13(8-20)17-9-16-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,17)
• InChIKey: LFHRQXLPJWLQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07000294
• LogD (pH = 7.4): 0.58459336
• Log P: 0.6012564
• Molar Refractivity: 92.4214 cm^3
• Polarizability: 30.241554 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.18
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3