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

• ChemBase ID: 414298
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C12H18N6OS/c1-5-7-6(2)8(16-15-7)9(19)14-12(3,4)10-17-18-11(13)20-10/h5H2,1-4H3,(H2,13,18)(H,14,19)(H,15,16)
• InChIKey: XLDUDOZOSKGPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.763142
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0464967
• LogD (pH = 7.4): 1.0465947
• Log P: 1.0466145
• Molar Refractivity: 80.5093 cm^3
• Polarizability: 28.613293 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.34
• LOG S: -2.95
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4