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

• ChemBase ID: 638222
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(nn2c(c1)CN(CC2)CC1CC(OCC1)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-16(2)9-12(4-7-22-16)10-18-5-6-19-13(11-18)8-14(17-19)15(20)21-3/h8,12H,4-7,9-11H2,1-3H3
• InChIKey: UZITYKJRXKHKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7039642
• LogD (pH = 7.4): 0.9762212
• Log P: 1.3992447
• Molar Refractivity: 95.4164 cm^3
• Polarizability: 32.52778 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -2.08
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4