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

• ChemBase ID: 401521
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(nn2c(c1)CN(CC=C(C)C)CC2)C(=O)O
• Canonical SMILES: CC(=CCN1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C12H17N3O2/c1-9(2)3-4-14-5-6-15-10(8-14)7-11(13-15)12(16)17/h3,7H,4-6,8H2,1-2H3,(H,16,17)
• InChIKey: LKMMWSMVMDWXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1195936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2270281
• LogD (pH = 7.4): -1.4756447
• Log P: -1.2268054
• Molar Refractivity: 77.415 cm^3
• Polarizability: 24.695572 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -0.63
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3