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

• ChemBase ID: 436289
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1cc3c(OCO3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c23-18(9-13-2-4-16-17(8-13)27-12-26-16)21-6-1-7-22-15(11-21)10-14(20-22)3-5-19(24)25/h2,4,8,10H,1,3,5-7,9,11-12H2,(H,24,25)
• InChIKey: WJJVRSZLEHJTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.94146
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77755606
• LogD (pH = 7.4): -2.4019127
• Log P: 0.7916391
• Molar Refractivity: 106.5228 cm^3
• Polarizability: 36.836037 Å^3
• Polar Surface Area: 93.89 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: 0.86
• LOG S: -2.64
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5