N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propanamide

• ChemBase ID: 468370
• Molecular Formular: C18H24FN3OS
• Molecular Mass: 349.4660632
• Monoisotopic Mass: 349.16241162
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3OS/c1-13-10-14(2)22(21-13)15(3)11-20-18(23)8-9-24-12-16-4-6-17(19)7-5-16/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: VNTVXFOUQYVQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propanamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propanamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[(4-fluorobenzyl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.000668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9892268
• LogD (pH = 7.4): 2.9919803
• Log P: 2.9920156
• Molar Refractivity: 108.4744 cm^3
• Polarizability: 37.07438 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -4.68
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8