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

• ChemBase ID: 694483
• Molecular Formular: C19H26FN3OS
• Molecular Mass: 363.4926432
• Monoisotopic Mass: 363.17806169
• SMILES: n1(nc(c(c1C)CNC(=O)CCSCc1ccc(F)cc1)C)C(C)C
• Canonical SMILES: O=C(NCc1c(C)nn(c1C)C(C)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3OS/c1-13(2)23-15(4)18(14(3)22-23)11-21-19(24)9-10-25-12-16-5-7-17(20)8-6-16/h5-8,13H,9-12H2,1-4H3,(H,21,24)
• InChIKey: LLDBHKRIVFMKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2697554
• LogD (pH = 7.4): 3.2715528
• Log P: 3.2715757
• Molar Refractivity: 113.7466 cm^3
• Polarizability: 38.829876 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: 3.32
• LOG S: -4.68
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8