N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 759561
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5OS/c1-3-7-16-19-12(2)15(24-16)10-18-17(23)14-11-22(21-20-14)13-8-5-4-6-9-13/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,18,23)
• InChIKey: BRZQPVSDOCJSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0524023
• LogD (pH = 7.4): 3.0535517
• Log P: 3.0535998
• Molar Refractivity: 94.245 cm^3
• Polarizability: 35.790257 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.2
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6