2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]acetamide

• ChemBase ID: 678410
• Molecular Formular: C12H18N6OS2
• Molecular Mass: 326.44092
• Monoisotopic Mass: 326.09835123
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C12H18N6OS2/c1-7-4-9(3)18(17-7)5-8(2)14-10(19)6-20-12-16-15-11(13)21-12/h4,8H,5-6H2,1-3H3,(H2,13,15)(H,14,19)
• InChIKey: NLRJUAYBBZTZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47358972
• LogD (pH = 7.4): 0.4765159
• Log P: 0.4765534
• Molar Refractivity: 97.8986 cm^3
• Polarizability: 31.892443 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.15
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6