3-[5-(1H-1,3-benzodiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 353583
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N5O3/c23-15(24)6-5-11-9-12-10-21(7-8-22(12)20-11)17(25)16-18-13-3-1-2-4-14(13)19-16/h1-4,9H,5-8,10H2,(H,18,19)(H,23,24)
• InChIKey: DQVGWIWHGYMRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-1,3-benzodiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1H-1,3-benzodiazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(1H-benzimidazol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.808363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9210617
• LogD (pH = 7.4): -2.4908798
• Log P: 0.65379816
• Molar Refractivity: 100.2268 cm^3
• Polarizability: 34.74522 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -2.9
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4