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

• ChemBase ID: 492652
• Molecular Formular: C16H18FN5S2
• Molecular Mass: 363.4760232
• Monoisotopic Mass: 363.09876582
• SMILES: s1c(nnc1C)SCCCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18FN5S2/c1-11-20-22-16(24-11)23-8-2-7-18-9-13-10-19-21-15(13)12-3-5-14(17)6-4-12/h3-6,10,18H,2,7-9H2,1H3,(H,19,21)
• InChIKey: DEXKMIMTEDNGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1930699
• LogD (pH = 7.4): 0.9013526
• Log P: 2.980037
• Molar Refractivity: 98.9817 cm^3
• Polarizability: 37.975193 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -2.83
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8