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

• ChemBase ID: 852093
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H17N5OS2/c1-11-20-21-16(24-11)23-7-3-6-17-15(22)13-5-2-4-12(8-13)14-9-18-19-10-14/h2,4-5,8-10H,3,6-7H2,1H3,(H,17,22)(H,18,19)
• InChIKey: VNVHZFQEFGYYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4180565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9673667
• LogD (pH = 7.4): 1.967451
• Log P: 1.9674522
• Molar Refractivity: 99.8644 cm^3
• Polarizability: 37.791473 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.05
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7