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

• ChemBase ID: 532512
• Molecular Formular: C16H21FN4OS
• Molecular Mass: 336.4275432
• Monoisotopic Mass: 336.14201053
• SMILES: c1(ncnn1C)C(NC(=O)CCSCc1ccc(F)cc1)CC
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4OS/c1-3-14(16-18-11-19-21(16)2)20-15(22)8-9-23-10-12-4-6-13(17)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,22)
• InChIKey: IIQUQWPOUXABGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.275725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6451535
• LogD (pH = 7.4): 2.645189
• Log P: 2.6451948
• Molar Refractivity: 102.357 cm^3
• Polarizability: 34.45358 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.67
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8