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

• ChemBase ID: 553135
• Molecular Formular: C16H17ClN4O4
• Molecular Mass: 364.78358
• Monoisotopic Mass: 364.09383272
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H17ClN4O4/c17-13-6-10(8-18-15(13)24)16(25)20-4-1-5-21-12(9-20)7-11(19-21)2-3-14(22)23/h6-8H,1-5,9H2,(H,18,24)(H,22,23)
• InChIKey: GOEIDWQACGFUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9824598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8594469
• LogD (pH = 7.4): -3.5062127
• Log P: -0.32988706
• Molar Refractivity: 102.2261 cm^3
• Polarizability: 34.077263 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: -1.73
• LOG S: -1.69
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 4