N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 677357
• Molecular Formular: C12H13N7OS2
• Molecular Mass: 335.40792
• Monoisotopic Mass: 335.06230007
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C12H13N7OS2/c1-8-14-16-12(22-8)21-6-2-4-13-11(20)9-3-5-19-10(7-9)15-17-18-19/h3,5,7H,2,4,6H2,1H3,(H,13,20)
• InChIKey: XACBDBBQXUNRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.464037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.84572697
• LogD (pH = 7.4): 0.8457292
• Log P: 0.84572953
• Molar Refractivity: 99.1336 cm^3
• Polarizability: 31.391045 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.2
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 6