5-methyl-2-(2-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole

• ChemBase ID: 776366
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(nc(c(o1)C)CN1Cc2c(n[nH]c2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)c[nH]n2)c1ccccc1C
• InChI: InChI=1S/C18H20N4O/c1-12-5-3-4-6-15(12)18-20-17(13(2)23-18)11-22-8-7-16-14(10-22)9-19-21-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: PJPLCYFAUBFNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• IUPAC Traditional name: 5-methyl-2-(2-methylphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• Synonyms: 5-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7416738
• LogD (pH = 7.4): 2.7235823
• Log P: 2.774128
• Molar Refractivity: 101.1122 cm^3
• Polarizability: 34.59323 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -2.71
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3