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

• ChemBase ID: 685455
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c1(C(=O)NC(c2sc(nn2)N)(C)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NC(c1nnc(s1)N)(C)C)C
• InChI: InChI=1S/C12H18N6OS/c1-5-18-6-8(7(2)17-18)9(19)14-12(3,4)10-15-16-11(13)20-10/h6H,5H2,1-4H3,(H2,13,16)(H,14,19)
• InChIKey: QOGIEKIGCOMEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3930022
• LogD (pH = 7.4): 0.39313802
• Log P: 0.3931402
• Molar Refractivity: 90.9283 cm^3
• Polarizability: 28.608522 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -1.93
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4