methyl 5-{[(3,5-dimethylphenyl)carbamoyl]carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 747012
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1cc(cc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H20N4O4/c1-11-6-12(2)8-13(7-11)19-16(23)17(24)21-4-5-22-14(10-21)9-15(20-22)18(25)26-3/h6-9H,4-5,10H2,1-3H3,(H,19,23)
• InChIKey: IIKSUDFBRYDJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3,5-dimethylphenyl)carbamoyl]carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3,5-dimethylphenyl)carbamoyl]carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[[(3,5-dimethylphenyl)amino](oxo)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.267567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9279383
• LogD (pH = 7.4): 1.9278833
• Log P: 1.9279393
• Molar Refractivity: 107.4917 cm^3
• Polarizability: 35.64214 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.75
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4