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

• ChemBase ID: 602882
• Molecular Formular: C15H14FN5OS2
• Molecular Mass: 363.4329632
• Monoisotopic Mass: 363.06238031
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H14FN5OS2/c1-9-19-21-15(24-9)23-6-5-17-14(22)12-8-18-20-13(12)10-3-2-4-11(16)7-10/h2-4,7-8H,5-6H2,1H3,(H,17,22)(H,18,20)
• InChIKey: ALODNXWJBXVCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.691768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.280084
• LogD (pH = 7.4): 2.2779408
• Log P: 2.2801373
• Molar Refractivity: 94.9974 cm^3
• Polarizability: 35.670383 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6