2-propyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 466642
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N4OS2/c1-2-4-15-21-14(11-23-15)16(22)19-8-6-13-10-24-17(20-13)12-5-3-7-18-9-12/h3,5,7,9-11H,2,4,6,8H2,1H3,(H,19,22)
• InChIKey: WVKAHZNIIVFVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-propyl-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8571606
• LogD (pH = 7.4): 2.8690684
• Log P: 2.8692229
• Molar Refractivity: 105.481 cm^3
• Polarizability: 36.84946 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.18
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 7