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

• ChemBase ID: 552851
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1nc3c(nc1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H19N5O2/c24-18(25)7-6-13-10-14-12-22(8-3-9-23(14)21-13)17-11-19-15-4-1-2-5-16(15)20-17/h1-2,4-5,10-11H,3,6-9,12H2,(H,24,25)
• InChIKey: OOFKMXYPVZXTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.83168
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20109528
• LogD (pH = 7.4): -1.350577
• Log P: 1.6389688
• Molar Refractivity: 103.9672 cm^3
• Polarizability: 36.178623 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -2.81
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4