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

• ChemBase ID: 679300
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nn2c(c1)CN(Cc1c(n[nH]c1)C1CCCCC1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H23N5O2/c23-17(24)15-8-14-11-21(6-7-22(14)20-15)10-13-9-18-19-16(13)12-4-2-1-3-5-12/h8-9,12H,1-7,10-11H2,(H,18,19)(H,23,24)
• InChIKey: NVRGNCVKRVZQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2133563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29060337
• LogD (pH = 7.4): -0.7829246
• Log P: -0.2819084
• Molar Refractivity: 102.3905 cm^3
• Polarizability: 34.225426 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: 2.6
• LOG S: -3.82
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4