1-phenyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 375804
• Molecular Formular: C18H15N7OS
• Molecular Mass: 377.423
• Monoisotopic Mass: 377.10587914
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H15N7OS/c26-17(15-11-25(24-23-15)14-5-2-1-3-6-14)21-10-7-13-12-27-18(22-13)16-19-8-4-9-20-16/h1-6,8-9,11-12H,7,10H2,(H,21,26)
• InChIKey: JHFSMJQIDLPKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-phenyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.633399
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3436742
• LogD (pH = 7.4): 2.3436513
• Log P: 2.3436747
• Molar Refractivity: 122.4188 cm^3
• Polarizability: 38.29132 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -3.06
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6