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

• ChemBase ID: 442586
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H15N5O/c19-13(12-8-2-1-3-9(8)16-17-12)18-5-4-10-11(6-18)15-7-14-10/h7H,1-6H2,(H,14,15)(H,16,17)
• InChIKey: BPUZUZWXRCXAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37945712
• LogD (pH = 7.4): 0.13505287
• Log P: 0.1517149
• Molar Refractivity: 71.5006 cm^3
• Polarizability: 25.86245 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.04
• LOG S: -1.5
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 1