3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase ID: 543355
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n1nn(c(n1)C)CCC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(CCn1nnnc1C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N6OS/c1-12-19-20-21-22(12)10-8-15(23)17-9-7-16-18-14(11-24-16)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,17,23)
• InChIKey: BECMORYVCYMLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• Synonyms: 3-(5-methyl-1H-tetrazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.226868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.33399
• LogD (pH = 7.4): 1.3340262
• Log P: 1.3340267
• Molar Refractivity: 104.0898 cm^3
• Polarizability: 35.894436 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: 1.13
• LOG S: -2.66
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7