2-methyl-5-(3-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-thiadiazole

• ChemBase ID: 319167
• Molecular Formular: C16H12N4S
• Molecular Mass: 292.35828
• Monoisotopic Mass: 292.0782674
• SMILES: c1(nnc(s1)C)c1cc(c2c3c([nH]cc3)ncc2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C16H12N4S/c1-10-19-20-16(21-10)12-4-2-3-11(9-12)13-5-7-17-15-14(13)6-8-18-15/h2-9H,1H3,(H,17,18)
• InChIKey: HRXHGCHJYURSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2034445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7541618
• LogD (pH = 7.4): 2.7914035
• Log P: 2.791904
• Molar Refractivity: 94.9499 cm^3
• Polarizability: 33.91448 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -4.75
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2