1-cyclopropyl-4-({[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one

• ChemBase ID: 560163
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: n12c(nc(cc1NCC1CN(C(=O)C1)C1CC1)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCC2CC(=O)N(C2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C20H20FN5O/c21-15-3-1-14(2-4-15)17-10-19(26-18(24-17)7-8-23-26)22-11-13-9-20(27)25(12-13)16-5-6-16/h1-4,7-8,10,13,16,22H,5-6,9,11-12H2
• InChIKey: WKIZRYBHBIPXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-({[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopropyl-4-({[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one
• Synonyms: 1-cyclopropyl-4-({[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.988839
• LogD (pH = 7.4): 1.9888783
• Log P: 1.9888787
• Molar Refractivity: 110.6073 cm^3
• Polarizability: 38.609074 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.55
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5