N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(thiophen-2-yl)propanamide

• ChemBase ID: 733603
• Molecular Formular: C18H18FN3OS
• Molecular Mass: 343.4184232
• Monoisotopic Mass: 343.11546143
• SMILES: n1(ncc(c1)CN(C(=O)CCc1sccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCc1cccs1)C
• InChI: InChI=1S/C18H18FN3OS/c1-21(18(23)9-8-17-3-2-10-24-17)12-14-11-20-22(13-14)16-6-4-15(19)5-7-16/h2-7,10-11,13H,8-9,12H2,1H3
• InChIKey: QKLQWSHPZLHVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-(thiophen-2-yl)propanamide
• Synonyms: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5618157
• LogD (pH = 7.4): 3.5618467
• Log P: 3.5618472
• Molar Refractivity: 93.8168 cm^3
• Polarizability: 35.72286 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -4.16
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6