3-(5-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase ID: 642046
• Molecular Formular: C16H17N7O3
• Molecular Mass: 355.35128
• Monoisotopic Mass: 355.13928744
• SMILES: n1nc2c(n1C)ncc(C(=O)N1Cc3n(nc(c3)CCC(=O)O)CC1)c2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C16H17N7O3/c1-21-15-13(18-20-21)6-10(8-17-15)16(26)22-4-5-23-12(9-22)7-11(19-23)2-3-14(24)25/h6-8H,2-5,9H2,1H3,(H,24,25)
• InChIKey: UXCXLYWRGDOOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• Synonyms: 3-{5-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7853136
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9915497
• LogD (pH = 7.4): -3.5415432
• Log P: -0.27021745
• Molar Refractivity: 112.8509 cm^3
• Polarizability: 34.165894 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.8
• LOG S: -1.56
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 4