methyl 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 552024
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1)C
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H18N6O3/c1-10-6-15-18-13(7-11(2)23(15)19-10)16(24)21-4-5-22-12(9-21)8-14(20-22)17(25)26-3/h6-8H,4-5,9H2,1-3H3
• InChIKey: QULIFYFIRZFCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.75769484
• LogD (pH = 7.4): 0.7578811
• Log P: 0.7578835
• Molar Refractivity: 115.0924 cm^3
• Polarizability: 34.48753 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -2.87
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3