methyl 5-(2-methylpentanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 454733
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: c1(nn2c(c1)CN(C(=O)C(CCC)C)CC2)C(=O)OC
• Canonical SMILES: CCCC(C(=O)N1CCn2c(C1)cc(n2)C(=O)OC)C
• InChI: InChI=1S/C14H21N3O3/c1-4-5-10(2)13(18)16-6-7-17-11(9-16)8-12(15-17)14(19)20-3/h8,10H,4-7,9H2,1-3H3
• InChIKey: SAVBAVYLFFZUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-methylpentanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-methylpentanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-(2-methylpentanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.16
• LOG S: -2.23
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 85.7405 cm^3
• Polarizability: 28.664572 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6398594
• LogD (pH = 7.4): 1.6398599
• Log P: 1.6398599