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

• ChemBase ID: 620674
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: n1c(onc1CN1Cc2n(nc(c2)CCC(=O)O)CCC1)C1OCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H23N5O4/c23-16(24)5-4-12-9-13-10-21(6-2-7-22(13)19-12)11-15-18-17(26-20-15)14-3-1-8-25-14/h9,14H,1-8,10-11H2,(H,23,24)
• InChIKey: MHBLPSWDBAZVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5949466
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3761209
• LogD (pH = 7.4): -2.8045988
• Log P: -0.8021323
• Molar Refractivity: 104.6826 cm^3
• Polarizability: 35.248978 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.78
• LOG S: -4.55
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 6