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

• ChemBase ID: 749072
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)c1c(C)cccc1)CC2)C(=O)O
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H19N5O2/c1-13-4-2-3-5-16(13)18-20-9-14(10-21-18)11-23-6-7-24-15(12-23)8-17(22-24)19(25)26/h2-5,8-10H,6-7,11-12H2,1H3,(H,25,26)
• InChIKey: OEVHMFMVQBFRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.129742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3227958
• LogD (pH = 7.4): -0.7292384
• Log P: -0.31645977
• Molar Refractivity: 120.026 cm^3
• Polarizability: 37.397022 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -3.46
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4