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

• ChemBase ID: 361087
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(nn2c(c1)CN(CC2)CCC(c1oc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C16H21N3O3/c1-11(15-4-3-12(2)22-15)5-6-18-7-8-19-13(10-18)9-14(17-19)16(20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: BILVEQOZGYTTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.13242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6660211
• LogD (pH = 7.4): -0.8289464
• Log P: -0.66743237
• Molar Refractivity: 94.4316 cm^3
• Polarizability: 31.262882 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -1.85
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5