2-methyl-5-[2-(3-methyl-1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole

• ChemBase ID: 557878
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: c1(nnc(s1)C)c1c(c2c(n[nH]c2)C)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1c[nH]nc1C
• InChI: InChI=1S/C13H12N4S/c1-8-12(7-14-15-8)10-5-3-4-6-11(10)13-17-16-9(2)18-13/h3-7H,1-2H3,(H,14,15)
• InChIKey: UKTGGWKOFADYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.978148
• LogD (pH = 7.4): 1.9788969
• Log P: 1.9789064
• Molar Refractivity: 84.3466 cm^3
• Polarizability: 28.808525 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: 2.76
• LOG S: -3.42
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2