3-(2-chlorophenyl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidine

• ChemBase ID: 691273
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3c(Cl)cccc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN5O/c1-12(2)17-9-16(23-19-21-11-22-25(17)19)18(26)24-8-7-13(10-24)14-5-3-4-6-15(14)20/h3-6,9,11-13H,7-8,10H2,1-2H3
• InChIKey: VZNQBJOKYDUJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidine
• Synonyms: 5-{[3-(2-chlorophenyl)-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): 3.4920702
• LogD (pH = 7.4): 3.492071
• Log P: 3.492071
• Molar Refractivity: 113.1624 cm^3
• Polarizability: 37.927357 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.54
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3