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

• ChemBase ID: 375900
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: n1(c(nc(n1)CC(C)C)Cc1nc2n(c1)ccs2)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1cn2c(n1)scc2)c1ccccn1)C
• InChI: InChI=1S/C17H18N6S/c1-12(2)9-14-20-16(23(21-14)15-5-3-4-6-18-15)10-13-11-22-7-8-24-17(22)19-13/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: WOSVCEJGJHPIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8973396
• LogD (pH = 7.4): 3.9147775
• Log P: 3.9150045
• Molar Refractivity: 106.3963 cm^3
• Polarizability: 35.25367 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -4.36
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5