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

• ChemBase ID: 449791
• Molecular Formular: C18H24F2N6O
• Molecular Mass: 378.4195664
• Monoisotopic Mass: 378.19796586
• SMILES: n1c(ccn1C(F)F)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H24F2N6O/c19-18(20)26-7-6-16(23-26)17(27)21-11-13-10-15-12-24(8-9-25(15)22-13)14-4-2-1-3-5-14/h6-7,10,14,18H,1-5,8-9,11-12H2,(H,21,27)
• InChIKey: CAFSSFLFXQKZCL-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-(difluoromethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-(difluoromethyl)pyrazole-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31724614
• LogD (pH = 7.4): 2.026218
• Log P: 2.5109794
• Molar Refractivity: 119.0326 cm^3
• Polarizability: 36.15742 Å^3
• Polar Surface Area: 67.98 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: 0.78
• LOG S: -2.62
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5