3-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 689010
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCc3c(C1)c[nH]n3)cccc2
• InChI: InChI=1S/C15H16N4O2/c20-15-19(13-3-1-2-4-14(13)21-15)8-7-18-6-5-12-11(10-18)9-16-17-12/h1-4,9H,5-8,10H2,(H,16,17)
• InChIKey: WOYOXUHFRNRVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19228372
• LogD (pH = 7.4): 1.1684884
• Log P: 1.3127062
• Molar Refractivity: 78.431 cm^3
• Polarizability: 29.642937 Å^3
• Polar Surface Area: 61.46 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: 1.5
• LOG S: -1.55
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 3