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

• ChemBase ID: 669112
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(c(OC)ccc1)OC)C2
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-25-15-5-3-4-14(17(15)26-2)18(24)20-8-9-21-13(11-20)10-12(19-21)6-7-16(22)23/h3-5,10H,6-9,11H2,1-2H3,(H,22,23)
• InChIKey: AWPLGBKJRBXAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7725806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.92079556
• LogD (pH = 7.4): -2.464092
• Log P: 0.812938
• Molar Refractivity: 104.7655 cm^3
• Polarizability: 35.51915 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -3.42
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6