methyl 5-[4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 623704
• Molecular Formular: C16H17N7O3S
• Molecular Mass: 387.41628
• Monoisotopic Mass: 387.11135844
• SMILES: c1(c(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(c(s1)C)C)n1nnnc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c(sc(c1C)C)n1cnnn1
• InChI: InChI=1S/C16H17N7O3S/c1-9-10(2)27-15(23-8-17-19-20-23)13(9)14(24)21-4-5-22-11(7-21)6-12(18-22)16(25)26-3/h6,8H,4-5,7H2,1-3H3
• InChIKey: WGKPWESXXDLHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[4,5-dimethyl-2-(1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[4,5-dimethyl-2-(1H-tetrazol-1-yl)-3-thienyl]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): 1.5045191
• LogD (pH = 7.4): 1.5045193
• Log P: 1.5045193
• Molar Refractivity: 111.3057 cm^3
• Polarizability: 35.86434 Å^3
• Polar Surface Area: 108.03 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: 1.48
• LOG S: -3.29
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 4