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

• ChemBase ID: 521563
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)OC)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-27-19-11-15(7-8-21-19)20(26)22-13-16-12-18-14-24(9-10-25(18)23-16)17-5-3-2-4-6-17/h7-8,11-12,17H,2-6,9-10,13-14H2,1H3,(H,22,26)
• InChIKey: NIILKRQTQDMEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20413584
• LogD (pH = 7.4): 1.5048625
• Log P: 1.9896245
• Molar Refractivity: 115.1121 cm^3
• Polarizability: 39.595234 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.25
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5