N-[(3,4-difluorophenyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 782895
• Molecular Formular: C14H15F2N3O
• Molecular Mass: 279.2852064
• Monoisotopic Mass: 279.11831856
• SMILES: n1(nccc1CCC(=O)NCc1cc(c(cc1)F)F)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2N3O/c1-19-11(6-7-18-19)3-5-14(20)17-9-10-2-4-12(15)13(16)8-10/h2,4,6-8H,3,5,9H2,1H3,(H,17,20)
• InChIKey: NYQIXMJEJRFNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6740077
• LogD (pH = 7.4): 1.6741253
• Log P: 1.674127
• Molar Refractivity: 82.6658 cm^3
• Polarizability: 26.476353 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.83
• LOG S: -1.95
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5