3-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-4-carboxamide

• ChemBase ID: 468801
• Molecular Formular: C12H13ClN4OS2
• Molecular Mass: 328.84082
• Monoisotopic Mass: 328.02193074
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(Cl)cncc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccncc1Cl
• InChI: InChI=1S/C12H13ClN4OS2/c1-8-16-17-12(20-8)19-6-2-4-15-11(18)9-3-5-14-7-10(9)13/h3,5,7H,2,4,6H2,1H3,(H,15,18)
• InChIKey: OONXTFOFBVHLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-4-carboxamide
• IUPAC Traditional name: 3-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-4-carboxamide
• Synonyms: 3-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9021845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4023204
• LogD (pH = 7.4): 1.4024127
• Log P: 1.402415
• Molar Refractivity: 83.6887 cm^3
• Polarizability: 31.148521 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.31
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6