N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase ID: 432624
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(Cn1nc(C)c(cc1=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O2/c1-15-10-21(29)27(23-16(15)2)14-20(28)22-12-17-11-19-13-25(8-9-26(19)24-17)18-6-4-3-5-7-18/h10-11,18H,3-9,12-14H2,1-2H3,(H,22,28)
• InChIKey: KYYVWAWMYSEBME-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-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.551519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2537416
• LogD (pH = 7.4): 0.45523053
• Log P: 0.9399942
• Molar Refractivity: 122.9539 cm^3
• Polarizability: 42.45874 Å^3
• Polar Surface Area: 82.83 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: -0.07
• LOG S: -3.35
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5