N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,4,4-trifluorobutanamide

• ChemBase ID: 402874
• Molecular Formular: C18H27F3N4O
• Molecular Mass: 372.4283896
• Monoisotopic Mass: 372.21369616
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c19-18(20,21)8-7-17(26)22-12-14-11-16-13-24(9-4-10-25(16)23-14)15-5-2-1-3-6-15/h11,15H,1-10,12-13H2,(H,22,26)
• InChIKey: JSCDCTZEZCSUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,4,4-trifluorobutanamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.954908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2752701
• LogD (pH = 7.4): 1.4979635
• Log P: 2.311562
• Molar Refractivity: 104.6984 cm^3
• Polarizability: 35.219826 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.53
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6