5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-indole

• ChemBase ID: 526872
• Molecular Formular: C17H13N3S
• Molecular Mass: 291.37022
• Monoisotopic Mass: 291.08301843
• SMILES: c1(nnc(s1)C)c1c(c2cc3c([nH]cc3)cc2)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H13N3S/c1-11-19-20-17(21-11)15-5-3-2-4-14(15)12-6-7-16-13(10-12)8-9-18-16/h2-10,18H,1H3
• InChIKey: OLNLQCHEERYUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.297583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6421082
• LogD (pH = 7.4): 3.6421142
• Log P: 3.6421142
• Molar Refractivity: 97.1542 cm^3
• Polarizability: 35.549297 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -4.67
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2