N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-difluoropyridine-2-carboxamide

• ChemBase ID: 726261
• Molecular Formular: C16H17F2N5O2
• Molecular Mass: 349.3352864
• Monoisotopic Mass: 349.13503125
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(cc1F)F)CCCN(C2)C(=O)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H17F2N5O2/c1-10(24)22-3-2-4-23-13(9-22)6-12(21-23)8-20-16(25)15-14(18)5-11(17)7-19-15/h5-7H,2-4,8-9H2,1H3,(H,20,25)
• InChIKey: LRSBJJTYMLZQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-difluoropyridine-2-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-difluoropyridine-2-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,5-difluoropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28835237
• LogD (pH = 7.4): -0.28832623
• Log P: -0.28832397
• Molar Refractivity: 96.5186 cm^3
• Polarizability: 31.59669 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -2.77
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3