2-(1H-pyrazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase ID: 580857
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C(n1nccc1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-2-16(24-9-4-8-20-24)18(25)23-10-6-14-15(12-23)22-17(21-14)13-5-3-7-19-11-13/h3-5,7-9,11,16H,2,6,10,12H2,1H3,(H,21,22)
• InChIKey: BMNQYORQGIBGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one
• Synonyms: 5-[2-(1H-pyrazol-1-yl)butanoyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.449898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.667426
• LogD (pH = 7.4): 0.83391887
• Log P: 0.8365463
• Molar Refractivity: 114.9669 cm^3
• Polarizability: 36.281475 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.7
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4