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

• ChemBase ID: 537378
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)C)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1nccn1C
• InChI: InChI=1S/C12H15N5O2/c1-15-3-2-13-11(15)8-16-4-5-17-9(7-16)6-10(14-17)12(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)
• InChIKey: OLUGJKYUNPRDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1199622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.737859
• LogD (pH = 7.4): -2.5629108
• Log P: -1.766132
• Molar Refractivity: 80.0879 cm^3
• Polarizability: 25.789515 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -2.42
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 3