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

• ChemBase ID: 841703
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCOc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c19-14-2-5-17(6-3-14)25-11-10-21-8-1-9-22-16(13-21)12-15(20-22)4-7-18(23)24/h2-3,5-6,12H,1,4,7-11,13H2,(H,23,24)
• InChIKey: HSLOCZWDCWTEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.865741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8004321
• LogD (pH = 7.4): -0.98760945
• Log P: -0.80211985
• Molar Refractivity: 102.5314 cm^3
• Polarizability: 34.918785 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -5.28
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7