1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 360809
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)CNC(=O)c1nnn(c1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H21N5OS/c1-14(2)19-21-16(13-26-19)11-20-18(25)17-12-24(23-22-17)10-6-9-15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,20,25)/b9-6+
• InChIKey: UDTGSCKTJVGWLB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6455083
• LogD (pH = 7.4): 3.646073
• Log P: 3.64611
• Molar Refractivity: 114.7936 cm^3
• Polarizability: 38.713696 Å^3
• Polar Surface Area: 72.7 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: 2.83
• LOG S: -6.08
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6