N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 347266
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: n1nc(sc1CCNC(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H15N5OS/c1-11-18-19-14(22-11)6-8-16-15(21)12-4-2-5-13(10-12)20-9-3-7-17-20/h2-5,7,9-10H,6,8H2,1H3,(H,16,21)
• InChIKey: JGZPNMPLZJCQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0660836
• LogD (pH = 7.4): 1.066143
• Log P: 1.0661438
• Molar Refractivity: 86.8057 cm^3
• Polarizability: 32.206184 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.24
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5