3-{5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 364106
• Molecular Formular: C18H20FN3O4
• Molecular Mass: 361.3675032
• Monoisotopic Mass: 361.14378436
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C(c1ccc(cc1)F)O)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C18H20FN3O4/c19-13-4-2-12(3-5-13)17(25)18(26)21-8-1-9-22-15(11-21)10-14(20-22)6-7-16(23)24/h2-5,10,17,25H,1,6-9,11H2,(H,23,24)
• InChIKey: GVFJYABMMPBEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(4-fluorophenyl)(hydroxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.973248
• LogD (pH = 7.4): -2.597608
• Log P: 0.5959491
• Molar Refractivity: 102.3105 cm^3
• Polarizability: 34.69217 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.25
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5