5-[3-(furan-2-amido)-2-methylbenzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 570667
• Molecular Formular: C20H18N4O5
• Molecular Mass: 394.38072
• Monoisotopic Mass: 394.1277197
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(NC(=O)c3occc3)ccc1)C)CC2)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ccco1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C20H18N4O5/c1-12-14(4-2-5-15(12)21-18(25)17-6-3-9-29-17)19(26)23-7-8-24-13(11-23)10-16(22-24)20(27)28/h2-6,9-10H,7-8,11H2,1H3,(H,21,25)(H,27,28)
• InChIKey: RAELXFWQCFFUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(furan-2-amido)-2-methylbenzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(furan-2-amido)-2-methylbenzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-[3-(2-furoylamino)-2-methylbenzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1645296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4296959
• LogD (pH = 7.4): -1.5705806
• Log P: 1.8810337
• Molar Refractivity: 116.2041 cm^3
• Polarizability: 38.06309 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -3.17
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 4