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

• ChemBase ID: 314078
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(n3nccc3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C19H19N5O3/c25-18(26)7-6-14-12-15-13-22(10-11-23(15)21-14)19(27)16-4-1-2-5-17(16)24-9-3-8-20-24/h1-5,8-9,12H,6-7,10-11,13H2,(H,25,26)
• InChIKey: AUDPRWXAWMLFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8094192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48653996
• LogD (pH = 7.4): -2.0474715
• Log P: 1.214099
• Molar Refractivity: 110.2008 cm^3
• Polarizability: 37.499767 Å^3
• Polar Surface Area: 93.25 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: -0.09
• LOG S: -3.1
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5