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

• ChemBase ID: 488570
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H17N5OS2/c1-12-19-20-16(24-12)23-9-7-17-15(22)14-5-2-4-13(10-14)11-21-8-3-6-18-21/h2-6,8,10H,7,9,11H2,1H3,(H,17,22)
• InChIKey: RXUNRDKZZYQAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9523828
• LogD (pH = 7.4): 1.9525071
• Log P: 1.9525088
• Molar Refractivity: 109.8454 cm^3
• Polarizability: 36.388653 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.44
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7