methyl 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 653238
• Molecular Formular: C16H17N7O3
• Molecular Mass: 355.35128
• Monoisotopic Mass: 355.13928744
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C16H17N7O3/c1-9-6-10(2)23-13(18-19-16(23)17-9)14(24)21-4-5-22-11(8-21)7-12(20-22)15(25)26-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: WDEBAFHQKYBRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.056552
• LogD (pH = 7.4): -1.0565513
• Log P: -1.0565513
• Molar Refractivity: 106.1738 cm^3
• Polarizability: 33.688404 Å^3
• Polar Surface Area: 107.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 0
• Log P: -0.18
• LOG S: -2.95
• Polar Surface Area: 107.51 Å^2