N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 835095
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6OS/c16-15-18-11(10-23-15)5-4-8-17-14(22)13-9-21(20-19-13)12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8H2,(H2,16,18)(H,17,22)
• InChIKey: RQMSYRDFIRNNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.921812
• LogD (pH = 7.4): 1.9832226
• Log P: 1.9840909
• Molar Refractivity: 89.3067 cm^3
• Polarizability: 33.42301 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: 1.23
• LOG S: -2.65
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6