1-(2-{2-tert-butyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 690495
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n12c(cc(n1)C(C)(C)C)[nH]c(cc2=O)CCn1c(=O)[nH]c2c1cccc2
• Canonical SMILES: O=c1[nH]c2c(n1CCc1cc(=O)n3c([nH]1)cc(n3)C(C)(C)C)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-19(2,3)15-11-16-20-12(10-17(25)24(16)22-15)8-9-23-14-7-5-4-6-13(14)21-18(23)26/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,26)
• InChIKey: WNCJUAPRYMSLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-tert-butyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-{2-tert-butyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}ethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 2-tert-butyl-5-[2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.180556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9605746
• LogD (pH = 7.4): 2.960513
• Log P: 2.9605815
• Molar Refractivity: 102.1984 cm^3
• Polarizability: 36.888443 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.8
• Polar Surface Area: 87.95 Å^2
• Rotatable Bonds: 4