methyl 5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 613919
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 369.1549375
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3n(nc(c3)C(=O)OC)CC1)C(C)C)ncn2
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H19N7O3/c1-10(2)14-7-12(20-17-18-9-19-24(14)17)15(25)22-4-5-23-11(8-22)6-13(21-23)16(26)27-3/h6-7,9-10H,4-5,8H2,1-3H3
• InChIKey: DEGCCRNDWDMHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0735878
• LogD (pH = 7.4): 1.0735885
• Log P: 1.0735885
• Molar Refractivity: 119.3278 cm^3
• Polarizability: 35.567883 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.99
• LOG S: -2.73
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 4