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

• ChemBase ID: 424409
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-3-2-4-14(17-12)10-19-7-8-20-15(11-19)9-13(18-20)5-6-16(21)22/h2-4,9H,5-8,10-11H2,1H3,(H,21,22)
• InChIKey: FJMHZNBMYBLJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4996734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.764873
• LogD (pH = 7.4): -2.3860934
• Log P: -1.7792103
• Molar Refractivity: 93.4224 cm^3
• Polarizability: 31.720545 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -1.99
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5