N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-ethoxypyridine-3-carboxamide

• ChemBase ID: 497554
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)OCC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCOc1ncccc1C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-28-21-19(9-6-10-22-21)20(27)23-14-16-13-18-15-25(11-12-26(18)24-16)17-7-4-3-5-8-17/h6,9-10,13,17H,2-5,7-8,11-12,14-15H2,1H3,(H,23,27)
• InChIKey: SUEXRNIWSIDVAU-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-ethoxypyridine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-ethoxypyridine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-ethoxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15263878
• LogD (pH = 7.4): 1.8616693
• Log P: 2.3464324
• Molar Refractivity: 119.8607 cm^3
• Polarizability: 41.43616 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -4.3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6