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

• ChemBase ID: 564311
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1c3c(NC(=O)C1)cccc3)C2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H22N4O4/c25-18-11-16(15-4-1-2-5-17(15)21-18)20(28)23-8-3-9-24-14(12-23)10-13(22-24)6-7-19(26)27/h1-2,4-5,10,16H,3,6-9,11-12H2,(H,21,25)(H,26,27)
• InChIKey: NYIQJCBPKUOUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2724204
• LogD (pH = 7.4): -2.8967772
• Log P: 0.2967749
• Molar Refractivity: 113.8161 cm^3
• Polarizability: 38.50164 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -3.29
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4