4-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 522703
• Molecular Formular: C17H13N5S
• Molecular Mass: 319.38362
• Monoisotopic Mass: 319.08916644
• SMILES: n1(c(ncc1)c1ccncc1)c1cc(c2nnc(s2)C)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C17H13N5S/c1-12-20-21-17(23-12)14-3-2-4-15(11-14)22-10-9-19-16(22)13-5-7-18-8-6-13/h2-11H,1H3
• InChIKey: CHTBORGHNOFNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 4-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl}pyridine
• Synonyms: 4-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0631807
• LogD (pH = 7.4): 2.4571419
• Log P: 2.4663892
• Molar Refractivity: 121.8246 cm^3
• Polarizability: 35.743362 Å^3
• Polar Surface Area: 56.49 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: 3.49
• LOG S: -4.51
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3