1-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 662961
• Molecular Formular: C15H17F3N6O
• Molecular Mass: 354.3302896
• Monoisotopic Mass: 354.14159385
• SMILES: c12n(nc(c1)CNc1nc(C(F)(F)F)ccn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c1-10(25)23-5-2-6-24-12(9-23)7-11(22-24)8-20-14-19-4-3-13(21-14)15(16,17)18/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: QDIGQRVAPQNTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67482364
• LogD (pH = 7.4): 0.6755214
• Log P: 0.6755305
• Molar Refractivity: 97.0454 cm^3
• Polarizability: 30.719835 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -3.09
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4