methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 445485
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(nn2c(c1)CN(Cc1c(N3CCOCC3)nccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-25-18(24)16-11-15-13-21(5-6-23(15)20-16)12-14-3-2-4-19-17(14)22-7-9-26-10-8-22/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: ISMISVYNRYVBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(2-morpholin-4-ylpyridin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9229466
• LogD (pH = 7.4): 1.2646095
• Log P: 1.2711078
• Molar Refractivity: 109.3382 cm^3
• Polarizability: 36.84987 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -1.87
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5