3-[5-(5-chloro-2-methoxybenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 561634
• Molecular Formular: C17H18ClN3O4
• Molecular Mass: 363.79552
• Monoisotopic Mass: 363.09858375
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(ccc(c1)Cl)OC)C2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)Cl
• InChI: InChI=1S/C17H18ClN3O4/c1-25-15-4-2-11(18)8-14(15)17(24)20-6-7-21-13(10-20)9-12(19-21)3-5-16(22)23/h2,4,8-9H,3,5-7,10H2,1H3,(H,22,23)
• InChIKey: SBULGMWXSGHMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-chloro-2-methoxybenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(5-chloro-2-methoxybenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(5-chloro-2-methoxybenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7683558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16320787
• LogD (pH = 7.4): -1.7042542
• Log P: 1.574654
• Molar Refractivity: 103.1071 cm^3
• Polarizability: 34.893364 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.5
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5