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

• ChemBase ID: 411887
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nn2c(c1)CN(Cc1cc(Cn3nccc3)ccc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N5O2/c24-18(25)17-10-16-13-21(7-8-23(16)20-17)11-14-3-1-4-15(9-14)12-22-6-2-5-19-22/h1-6,9-10H,7-8,11-13H2,(H,24,25)
• InChIKey: BAWIXFSLOXDULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1587033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.699026
• LogD (pH = 7.4): -1.1034625
• Log P: -0.6944548
• Molar Refractivity: 116.4254 cm^3
• Polarizability: 35.321014 Å^3
• Polar Surface Area: 76.18 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: 2.04
• LOG S: -3.41
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5