2-[(2-fluoro-2-phenylacetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 773190
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccccc1)F)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(c1ccccc1)F)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-23(2)19(27)24-9-6-10-25-16(13-24)11-15(22-25)12-21-18(26)17(20)14-7-4-3-5-8-14/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: YWKGXFUQZVSREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluoro-2-phenylacetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-[(2-fluoro-2-phenylacetamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-({[fluoro(phenyl)acetyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.948111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5279698
• LogD (pH = 7.4): 0.5278903
• Log P: 0.5279996
• Molar Refractivity: 110.7823 cm^3
• Polarizability: 37.701477 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.63
• LOG S: -2.46
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4