2-(furan-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidine

• ChemBase ID: 784844
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3occc3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H19N5O2/c1-11(2)14-9-12(20-17-18-10-19-22(14)17)16(23)21-7-3-5-13(21)15-6-4-8-24-15/h4,6,8-11,13H,3,5,7H2,1-2H3
• InChIKey: AJUGDWZUINVNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: 2-(furan-2-yl)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidine
• Synonyms: 5-{[2-(2-furyl)-1-pyrrolidinyl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2337356
• LogD (pH = 7.4): 2.2337363
• Log P: 2.2337363
• Molar Refractivity: 100.4647 cm^3
• Polarizability: 32.94464 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.45
• LOG S: -1.96
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3