N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 495440
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: c1(ncc(s1)CNC(=O)c1[nH]nnc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H13N5O2S/c1-21-10-4-2-3-9(5-10)14-16-7-11(22-14)6-15-13(20)12-8-17-19-18-12/h2-5,7-8H,6H2,1H3,(H,15,20)(H,17,18,19)
• InChIKey: BGVRWCYKRULGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1564684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1892363
• LogD (pH = 7.4): 0.16082759
• Log P: 1.2736758
• Molar Refractivity: 93.1249 cm^3
• Polarizability: 31.1604 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.14
• LOG S: -3.32
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5