2-chloro-4,5-difluoro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 481375
• Molecular Formular: C14H13ClF2N4O
• Molecular Mass: 326.7290264
• Monoisotopic Mass: 326.07459518
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(cc(c(c1)F)F)Cl
• Canonical SMILES: O=C(c1cc(F)c(cc1Cl)F)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C14H13ClF2N4O/c15-11-5-13(17)12(16)4-10(11)14(22)19-6-8-3-9-7-18-1-2-21(9)20-8/h3-5,18H,1-2,6-7H2,(H,19,22)
• InChIKey: QWBNNLGGZDJGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.734887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61728346
• LogD (pH = 7.4): 1.0510383
• Log P: 1.4776407
• Molar Refractivity: 89.421 cm^3
• Polarizability: 29.06727 Å^3
• Polar Surface Area: 58.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -2.15
• Polar Surface Area: 58.95 Å^2