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

• ChemBase ID: 543791
• Molecular Formular: C11H16N6OS
• Molecular Mass: 280.34934
• Monoisotopic Mass: 280.11063016
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C11H16N6OS/c1-3-4-7-5-8(15-14-7)9(18)13-6(2)10-16-17-11(12)19-10/h5-6H,3-4H2,1-2H3,(H2,12,17)(H,13,18)(H,14,15)
• InChIKey: RVLHZFMBDYFZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.544847
• LogD (pH = 7.4): 0.54326385
• Log P: 0.5449959
• Molar Refractivity: 75.3558 cm^3
• Polarizability: 26.861282 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -2.61
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5