7-(propan-2-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 489114
• Molecular Formular: C16H15N7O2S
• Molecular Mass: 369.401
• Monoisotopic Mass: 369.10079376
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(on1)c1sccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H15N7O2S/c1-9(2)11-6-10(20-16-18-8-19-23(11)16)14(24)17-7-13-21-15(25-22-13)12-4-3-5-26-12/h3-6,8-9H,7H2,1-2H3,(H,17,24)
• InChIKey: JYWUIHDIKUQVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4454238
• LogD (pH = 7.4): 2.4454243
• Log P: 2.4454246
• Molar Refractivity: 118.0842 cm^3
• Polarizability: 35.42478 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.2
• LOG S: -2.92
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 5