methyl 5-{2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 736700
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(nn2c(c1)CN(C(=O)C(Cn1nc(nc1C)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C16H22N6O3/c1-10(8-22-12(3)17-11(2)18-22)15(23)20-5-6-21-13(9-20)7-14(19-21)16(24)25-4/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: UHHQDJOKMHSGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13636091
• LogD (pH = 7.4): 0.13728191
• Log P: 0.13729367
• Molar Refractivity: 113.2525 cm^3
• Polarizability: 34.08852 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.38
• LOG S: -2.05
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5