3-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 533744
• Molecular Formular: C17H18FN5OS
• Molecular Mass: 359.4211232
• Monoisotopic Mass: 359.12160944
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H18FN5OS/c1-11-16(21-10-20-11)9-25-7-6-19-17(24)15-8-14(22-23-15)12-4-2-3-5-13(12)18/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: DLHDVLQIPWOSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0776415
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8586881
• LogD (pH = 7.4): 1.579362
• Log P: 1.637583
• Molar Refractivity: 97.9441 cm^3
• Polarizability: 37.354977 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.56
• LOG S: -3.15
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7