3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 526873
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H18N6O2/c24-17(15-11-3-1-2-4-14(11)25-22-15)23-6-5-12-13(9-23)21-16(20-12)10-7-18-19-8-10/h7-8H,1-6,9H2,(H,18,19)(H,20,21)
• InChIKey: ZEKWWVLPHLQKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 2-(1H-pyrazol-4-yl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8759595
• LogD (pH = 7.4): 0.98394334
• Log P: 0.9855992
• Molar Refractivity: 102.6452 cm^3
• Polarizability: 33.97053 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.0
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2