1-propyl-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: 645974
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c2n(C3CC(=O)N(C3)CCC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCCN1CC(CC1=O)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O/c1-2-6-21-12-14(10-16(21)24)22-8-5-19-17(22)15-9-13-11-18-4-3-7-23(13)20-15/h5,8-9,14,18H,2-4,6-7,10-12H2,1H3
• InChIKey: CXCROZYDJXXFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

• Polarizability: 35.680187 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6731713
• LogD (pH = 7.4): -1.042493
• Log P: 0.40669528
• Molar Refractivity: 112.9378 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.93
• LOG S: -2.11