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

• ChemBase ID: 337893
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: c12c(n[nH]c1CCN(C2)CCn1c(=O)oc2c1cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H19FN4O2/c22-15-7-5-14(6-8-15)20-16-13-25(10-9-17(16)23-24-20)11-12-26-18-3-1-2-4-19(18)28-21(26)27/h1-8H,9-13H2,(H,23,24)
• InChIKey: HTLRURFXAOBZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4191885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0520953
• LogD (pH = 7.4): 2.730474
• Log P: 3.14996
• Molar Refractivity: 103.9773 cm^3
• Polarizability: 40.226315 Å^3
• Polar Surface Area: 61.46 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: 3.42
• LOG S: -3.87
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 4