3-[5-(1-benzofuran-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 387829
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc2c(occ2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H21N3O3/c23-19(24)5-3-16-11-17-13-21(7-1-8-22(17)20-16)12-14-2-4-18-15(10-14)6-9-25-18/h2,4,6,9-11H,1,3,5,7-8,12-13H2,(H,23,24)
• InChIKey: RFVFRMQJIYCBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.8800185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69178134
• LogD (pH = 7.4): -0.9138858
• Log P: -0.6951425
• Molar Refractivity: 105.2165 cm^3
• Polarizability: 37.055843 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -5.12