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

• ChemBase ID: 460544
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1cc3c(OCO3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O5/c23-17(24)5-3-13-8-14-10-21(6-1-7-22(14)20-13)18(25)19-12-2-4-15-16(9-12)27-11-26-15/h2,4,8-9H,1,3,5-7,10-11H2,(H,19,25)(H,23,24)
• InChIKey: VVBDRLAKGJZSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9518836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6940757
• LogD (pH = 7.4): -2.3228607
• Log P: 0.8649983
• Molar Refractivity: 106.9327 cm^3
• Polarizability: 36.15627 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.66
• LOG S: -2.48
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4