3-[(3-fluorophenyl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 775851
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(OCc2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H21FN4O2/c22-17-5-1-3-15(9-17)14-28-20-6-2-4-16(10-20)21(27)24-12-18-11-19-13-23-7-8-26(19)25-18/h1-6,9-11,23H,7-8,12-14H2,(H,24,27)
• InChIKey: QTKQHYAORUPINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC Traditional name: 3-[(3-fluorophenyl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• Synonyms: 3-[(3-fluorobenzyl)oxy]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2027715
• LogD (pH = 7.4): 1.8710951
• Log P: 2.297696
• Molar Refractivity: 115.4756 cm^3
• Polarizability: 39.417473 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.15
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6