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

• ChemBase ID: 427343
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1cc(=O)n(cc1)CC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-24-9-8-16(12-20(24)27)21(28)22-14-17-13-19-15-25(10-11-26(19)23-17)18-6-4-3-5-7-18/h8-9,12-13,18H,2-7,10-11,14-15H2,1H3,(H,22,28)
• InChIKey: SHAVJTNPHZSNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0216517
• LogD (pH = 7.4): 0.68732035
• Log P: 1.1720818
• Molar Refractivity: 120.8679 cm^3
• Polarizability: 41.479 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.52
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5