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

• ChemBase ID: 540823
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: N1=C(C(=O)NCc2nn3c(c2)CN(CC3)C2CCCCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23-18(26)8-7-17(22-23)19(27)20-12-14-11-16-13-24(9-10-25(16)21-14)15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,20,27)
• InChIKey: BHIRRAAIBYBCQH-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-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.000533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2930802
• LogD (pH = 7.4): 0.41589
• Log P: 0.90065265
• Molar Refractivity: 113.2371 cm^3
• Polarizability: 39.03162 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -2.24
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 4