2-(2-chloro-4,5-difluorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 728779
• Molecular Formular: C15H15ClF2N4O
• Molecular Mass: 340.7556064
• Monoisotopic Mass: 340.09024524
• SMILES: n12nc(cc1CNCC2)CNC(=O)Cc1c(cc(c(c1)F)F)Cl
• Canonical SMILES: O=C(Cc1cc(F)c(cc1Cl)F)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H15ClF2N4O/c16-12-6-14(18)13(17)3-9(12)4-15(23)20-7-10-5-11-8-19-1-2-22(11)21-10/h3,5-6,19H,1-2,4,7-8H2,(H,20,23)
• InChIKey: UEJAUMGDWWKYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4,5-difluorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-(2-chloro-4,5-difluorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• Synonyms: 2-(2-chloro-4,5-difluorophenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.543703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6371255
• LogD (pH = 7.4): 1.0311624
• Log P: 1.4578062
• Molar Refractivity: 93.4724 cm^3
• Polarizability: 31.067287 Å^3
• Polar Surface Area: 58.95 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: -0.43
• LOG S: -2.63
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4