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

• ChemBase ID: 488963
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3c(nc1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H20N4O3/c25-19(26)7-6-16-11-17-13-23(8-3-9-24(17)22-16)20(27)15-10-14-4-1-2-5-18(14)21-12-15/h1-2,4-5,10-12H,3,6-9,13H2,(H,25,26)
• InChIKey: GAEHEDGPOKNVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9454644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28126526
• LogD (pH = 7.4): -1.878221
• Log P: 0.9853387
• Molar Refractivity: 110.6258 cm^3
• Polarizability: 38.84889 Å^3
• Polar Surface Area: 88.32 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: 0.54
• LOG S: -2.32
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4