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

• ChemBase ID: 735865
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1sc(cc1)C1OCCC1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H23N3O3S/c22-18(23)6-3-13-10-14-11-20(7-8-21(14)19-13)12-15-4-5-17(25-15)16-2-1-9-24-16/h4-5,10,16H,1-3,6-9,11-12H2,(H,22,23)
• InChIKey: AIGQQUHMWLTCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.690639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18736836
• LogD (pH = 7.4): -1.0940057
• Log P: -0.1426098
• Molar Refractivity: 106.9623 cm^3
• Polarizability: 36.871853 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -4.31
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6