N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine-4-carboxamide

• ChemBase ID: 550492
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c12n(nc(c1)CNC(=O)N1CCOCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c24-18(21-8-10-25-11-9-21)19-13-15-12-17-14-22(6-7-23(17)20-15)16-4-2-1-3-5-16/h12,16H,1-11,13-14H2,(H,19,24)
• InChIKey: UTQJSWCOOSEMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine-4-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3820816
• LogD (pH = 7.4): 0.3268875
• Log P: 0.8116424
• Molar Refractivity: 107.3664 cm^3
• Polarizability: 37.069916 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.29
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3