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

• ChemBase ID: 773126
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O4/c23-19(24)5-3-15-11-16-13-21(6-1-7-22(16)20-15)12-14-2-4-17-18(10-14)26-9-8-25-17/h2,4,10-11H,1,3,5-9,12-13H2,(H,23,24)
• InChIKey: DIJGZDIVRQEIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8967638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3296479
• LogD (pH = 7.4): -1.5698248
• Log P: -1.33383
• Molar Refractivity: 107.3328 cm^3
• Polarizability: 37.02176 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -4.58
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5