N-[(4-fluorophenyl)methyl]-N-propylpyrazine-2-carboxamide

• ChemBase ID: 569286
• Molecular Formular: C15H16FN3O
• Molecular Mass: 273.3054432
• Monoisotopic Mass: 273.12774037
• SMILES: C(=O)(c1nccnc1)N(Cc1ccc(F)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O/c1-2-9-19(11-12-3-5-13(16)6-4-12)15(20)14-10-17-7-8-18-14/h3-8,10H,2,9,11H2,1H3
• InChIKey: DDMPVXUXLOZTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-propylpyrazine-2-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-propylpyrazine-2-carboxamide
• Synonyms: N-(4-fluorobenzyl)-N-propylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9682488
• LogD (pH = 7.4): 1.9682491
• Log P: 1.9682491
• Molar Refractivity: 74.3456 cm^3
• Polarizability: 28.007418 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -2.7
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5