5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 628972
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1c(c3c(ccc(c3)C)C)n[nH]c1)CC2)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C19H21N5O2/c1-12-3-4-13(2)16(7-12)18-14(9-20-21-18)10-23-5-6-24-15(11-23)8-17(22-24)19(25)26/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: LDWCPSNWIGMHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1555521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5242776
• LogD (pH = 7.4): 0.034268603
• Log P: 0.5334064
• Molar Refractivity: 111.4434 cm^3
• Polarizability: 38.426773 Å^3
• Polar Surface Area: 87.04 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: 2.76
• LOG S: -4.12
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4