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

• ChemBase ID: 488416
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1c(n3nccc3)cc(cc1C)C)CC2)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)16(18(9-13)24-5-3-4-20-24)12-22-6-7-23-15(11-22)10-17(21-23)19(25)26/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,25,26)
• InChIKey: RLERJEPHSIHLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.151046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2725043
• LogD (pH = 7.4): -0.21537198
• Log P: 0.28154072
• Molar Refractivity: 111.3535 cm^3
• Polarizability: 37.753532 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -4.46
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4