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

• ChemBase ID: 429574
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc2c1non2
• InChI: InChI=1S/C17H19N5O3/c23-16(24)6-5-13-9-14-11-21(7-2-8-22(14)18-13)10-12-3-1-4-15-17(12)20-25-19-15/h1,3-4,9H,2,5-8,10-11H2,(H,23,24)
• InChIKey: AUPUDTYJLARBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7920604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5059799
• LogD (pH = 7.4): -1.7429246
• Log P: -1.511244
• Molar Refractivity: 102.4522 cm^3
• Polarizability: 35.34801 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.63
• LOG S: -4.3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5