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

• ChemBase ID: 763678
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1nc3c(cc1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H20N4O3/c25-19(26)9-7-15-12-16-13-23(10-3-11-24(16)22-15)20(27)18-8-6-14-4-1-2-5-17(14)21-18/h1-2,4-6,8,12H,3,7,9-11,13H2,(H,25,26)
• InChIKey: ICUHYOWFIDSFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.852148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07545651
• LogD (pH = 7.4): -1.5081061
• Log P: 1.7317452
• Molar Refractivity: 110.2538 cm^3
• Polarizability: 38.85327 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: 0.26
• LOG S: -3.39
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4