3-(1H-1,2,3-benzotriazol-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide

• ChemBase ID: 854454
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: s1c(nnc1C(CCC)C)NC(=O)CCn1nnc2c1cccc2
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)CCn1nnc2c1cccc2)C
• InChI: InChI=1S/C16H20N6OS/c1-3-6-11(2)15-19-20-16(24-15)17-14(23)9-10-22-13-8-5-4-7-12(13)18-21-22/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,20,23)
• InChIKey: KZMRTJJGSLMGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4280405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2892666
• LogD (pH = 7.4): 3.2888896
• Log P: 3.2892764
• Molar Refractivity: 105.984 cm^3
• Polarizability: 36.14782 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -4.46
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7