2-(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase ID: 398356
• Molecular Formular: C15H14N6S
• Molecular Mass: 310.37686
• Monoisotopic Mass: 310.10006548
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1nc2n(c1)ccs2
• Canonical SMILES: CC(c1nn(c(n1)c1cn2c(n1)scc2)c1ccccn1)C
• InChI: InChI=1S/C15H14N6S/c1-10(2)13-18-14(11-9-20-7-8-22-15(20)17-11)21(19-13)12-5-3-4-6-16-12/h3-10H,1-2H3
• InChIKey: NNBYMFCLMUNQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC Traditional name: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-3-isopropyl-1,2,4-triazol-1-yl)pyridine
• Synonyms: 6-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7601304
• LogD (pH = 7.4): 3.760711
• Log P: 3.7607183
• Molar Refractivity: 107.7602 cm^3
• Polarizability: 32.33582 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -4.78
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3