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

• ChemBase ID: 493585
• Molecular Formular: C11H16N6OS
• Molecular Mass: 280.34934
• Monoisotopic Mass: 280.11063016
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C11H16N6OS/c1-2-3-7-6-8(15-14-7)10(18)13-5-4-9-16-17-11(12)19-9/h6H,2-5H2,1H3,(H2,12,17)(H,13,18)(H,14,15)
• InChIKey: ZHYGSQSJVKTEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798162
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2130925
• LogD (pH = 7.4): 0.2115524
• Log P: 0.21324441
• Molar Refractivity: 75.5613 cm^3
• Polarizability: 26.860895 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: -0.12
• LOG S: -2.45
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6