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

• ChemBase ID: 540047
• Molecular Formular: C12H13N7OS
• Molecular Mass: 303.34292
• Monoisotopic Mass: 303.09022907
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H13N7OS/c1-7(2)11-9(21-18-15-11)6-13-12(20)8-3-4-19-10(5-8)14-16-17-19/h3-5,7H,6H2,1-2H3,(H,13,20)
• InChIKey: SPZKPWOASBPPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6977906
• LogD (pH = 7.4): 1.6977907
• Log P: 1.6977915
• Molar Refractivity: 90.6135 cm^3
• Polarizability: 28.321613 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.22
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4