5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 685767
• Molecular Formular: C15H16N6O3S
• Molecular Mass: 360.39094
• Monoisotopic Mass: 360.1004594
• SMILES: c1(nn2c(c1)CN(Cc1oc(Sc3n(cnn3)C)cc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H16N6O3S/c1-19-9-16-17-15(19)25-13-3-2-11(24-13)8-20-4-5-21-10(7-20)6-12(18-21)14(22)23/h2-3,6,9H,4-5,7-8H2,1H3,(H,22,23)
• InChIKey: WVQFTRXTCLTAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.943699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4030358
• LogD (pH = 7.4): -2.4109504
• Log P: -1.0672563
• Molar Refractivity: 104.7787 cm^3
• Polarizability: 34.50079 Å^3
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.57
• LOG S: -2.32
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 5