1-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 573772
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(c2n(c3cc(N4C(=O)CCC4)ccc3C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)n1ccnc1c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C21H24N6O/c1-15-5-6-16(25-9-2-4-20(25)28)13-19(15)26-11-8-23-21(26)18-12-17-14-22-7-3-10-27(17)24-18/h5-6,8,11-13,22H,2-4,7,9-10,14H2,1H3
• InChIKey: GBYFOUVXGFPADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-{4-methyl-3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]phenyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2538072
• LogD (pH = 7.4): 0.33604947
• Log P: 1.7838764
• Molar Refractivity: 139.5767 cm^3
• Polarizability: 42.179718 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: 1.34
• LOG S: -3.09
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3