1-(4-fluorophenyl)-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyrrolidin-2-one

• ChemBase ID: 396005
• Molecular Formular: C20H21FN6O
• Molecular Mass: 380.4187432
• Monoisotopic Mass: 380.17608754
• SMILES: c1(c2n(C3CC(=O)N(C3)c3ccc(cc3)F)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc(cc1)N1CC(CC1=O)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H21FN6O/c21-14-2-4-15(5-3-14)26-13-17(11-19(26)28)25-9-7-23-20(25)18-10-16-12-22-6-1-8-27(16)24-18/h2-5,7,9-10,17,22H,1,6,8,11-13H2
• InChIKey: ITTAQWYWQIEBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyrrolidin-2-one
• Synonyms: 1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.11673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7518225
• LogD (pH = 7.4): -0.12116255
• Log P: 1.3280253
• Molar Refractivity: 123.6592 cm^3
• Polarizability: 39.40648 Å^3
• Polar Surface Area: 67.98 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: 0.09
• LOG S: -3.36
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3