2-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 718285
• Molecular Formular: C12H15N7OS
• Molecular Mass: 305.3588
• Monoisotopic Mass: 305.10587914
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C(Cn1ncnc1)C
• Canonical SMILES: CC(C(=O)NCc1cn2c(n1)sc(n2)C)Cn1cncn1
• InChI: InChI=1S/C12H15N7OS/c1-8(4-18-7-13-6-15-18)11(20)14-3-10-5-19-12(16-10)21-9(2)17-19/h5-8H,3-4H2,1-2H3,(H,14,20)
• InChIKey: GCSSSQCRTOURLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: 2-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: 2-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.206328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12581547
• LogD (pH = 7.4): 0.12773795
• Log P: 0.12776312
• Molar Refractivity: 110.2951 cm^3
• Polarizability: 28.923737 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.3
• LOG S: -2.73
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5