N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 660203
• Molecular Formular: C15H15FN6OS
• Molecular Mass: 346.3826032
• Monoisotopic Mass: 346.10120835
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H15FN6OS/c16-10-5-3-9(4-6-10)11-8-12(20-19-11)14(23)18-7-1-2-13-21-22-15(17)24-13/h3-6,8H,1-2,7H2,(H2,17,22)(H,18,23)(H,19,20)
• InChIKey: HQDAKIHZVYVDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.433344
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4011343
• LogD (pH = 7.4): 1.3973031
• Log P: 1.4012085
• Molar Refractivity: 91.4775 cm^3
• Polarizability: 33.81379 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -2.08
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6