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

• ChemBase ID: 618936
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H18N6O2S/c1-24-11-6-4-10(5-7-11)12-9-13(20-19-12)15(23)18-8-2-3-14-21-22-16(17)25-14/h4-7,9H,2-3,8H2,1H3,(H2,17,22)(H,18,23)(H,19,20)
• InChIKey: IJUJFAGUKHYFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460434
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1007626
• LogD (pH = 7.4): 1.097165
• Log P: 1.1008353
• Molar Refractivity: 97.7243 cm^3
• Polarizability: 36.632626 Å^3
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.3
• LOG S: -3.38
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 7