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

• ChemBase ID: 361743
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3c(non3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C17H17N5O4/c23-16(24)5-3-12-9-13-10-21(6-1-7-22(13)18-12)17(25)11-2-4-14-15(8-11)20-26-19-14/h2,4,8-9H,1,3,5-7,10H2,(H,23,24)
• InChIKey: XRRBAVAKKMKFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8879595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0829035
• LogD (pH = 7.4): -2.6834967
• Log P: 0.53826296
• Molar Refractivity: 102.7813 cm^3
• Polarizability: 34.95705 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.55
• LOG S: -2.63
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4