N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 819279
• Molecular Formular: C13H17N9OS
• Molecular Mass: 347.39878
• Monoisotopic Mass: 347.12767721
• SMILES: c12n(c(cc(n1)C(=O)NCCSc1n(nnn1)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H17N9OS/c1-8(2)10-6-9(17-12-15-7-16-22(10)12)11(23)14-4-5-24-13-18-19-20-21(13)3/h6-8H,4-5H2,1-3H3,(H,14,23)
• InChIKey: BMEORPUOCDNEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916404
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.99374366
• LogD (pH = 7.4): 0.9937442
• Log P: 0.9937443
• Molar Refractivity: 115.3543 cm^3
• Polarizability: 33.12393 Å^3
• Polar Surface Area: 115.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.05
• LOG S: -3.09
• Polar Surface Area: 115.78 Å^2
• Rotatable Bonds: 6