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

• ChemBase ID: 745438
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H17N5OS2/c1-11-19-21-16(24-11)23-10-2-8-17-15(22)13-5-3-12(4-6-13)14-7-9-18-20-14/h3-7,9H,2,8,10H2,1H3,(H,17,22)(H,18,20)
• InChIKey: GWWRYXHRPQKIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.45
• LOG S: -3.91
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.3531508
• LogD (pH = 7.4): 2.3533006
• Log P: 2.3533025
• Molar Refractivity: 99.4924 cm^3
• Polarizability: 37.791004 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.382945
• H Acceptors: 4
• H Donor: 2