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

• ChemBase ID: 568463
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nn2c(c1)CN(C1CCN(C(=O)c3ccncc3)CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-27-19(26)17-12-16-13-23(10-11-24(16)21-17)15-4-8-22(9-5-15)18(25)14-2-6-20-7-3-14/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3
• InChIKey: NHXJKUIBICKKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7964652
• LogD (pH = 7.4): 0.1276518
• Log P: 0.1705086
• Molar Refractivity: 111.3018 cm^3
• Polarizability: 37.86151 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.07
• LOG S: -3.14
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4