3-methyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 610741
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: c1(C(=O)Nc2sc(nn2)Cc2c(C)cccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C15H15N5OS/c1-9-5-3-4-6-11(9)8-13-19-20-15(22-13)16-14(21)12-7-10(2)17-18-12/h3-7H,8H2,1-2H3,(H,17,18)(H,16,20,21)
• InChIKey: FSSZMXJSZWLSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3506675
• LogD (pH = 7.4): 2.3473854
• Log P: 2.350808
• Molar Refractivity: 88.7562 cm^3
• Polarizability: 31.596153 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -3.87
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4