4-{1-ethyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 433330
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: n1c(c2nc3n(c(c2)C(C)C)ncn3)n(nc1c1ccc(C(=O)N)cc1)CC
• Canonical SMILES: CCn1nc(nc1c1cc(C(C)C)n2c(n1)ncn2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H20N8O/c1-4-26-18(14-9-15(11(2)3)27-19(23-14)21-10-22-27)24-17(25-26)13-7-5-12(6-8-13)16(20)28/h5-11H,4H2,1-3H3,(H2,20,28)
• InChIKey: OLMLMVGAATULOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-ethyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-(1-ethyl-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-triazol-3-yl)benzamide
• Synonyms: 4-[1-ethyl-5-(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9586253
• LogD (pH = 7.4): 2.9586265
• Log P: 2.9586267
• Molar Refractivity: 149.7954 cm^3
• Polarizability: 39.88972 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -3.95
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 5