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

• ChemBase ID: 323853
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(c2n[nH]cc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CC1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H19N5O/c25-19(14-5-1-12(2-6-14)16-7-9-20-21-16)24-10-8-17-15(11-24)18(23-22-17)13-3-4-13/h1-2,5-7,9,13H,3-4,8,10-11H2,(H,20,21)(H,22,23)
• InChIKey: IRNDIFJIPPWMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.27893
• LogD (pH = 7.4): 2.2795022
• Log P: 2.2795095
• Molar Refractivity: 96.9696 cm^3
• Polarizability: 36.82251 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -2.8
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3