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

• ChemBase ID: 329743
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c12n(c(cc(n1)C(=O)N1CC(NCC1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-13(2)17-10-15(23-19-21-12-22-25(17)19)18(26)24-9-8-20-16(11-24)14-6-4-3-5-7-14/h3-7,10,12-13,16,20H,8-9,11H2,1-2H3
• InChIKey: FMGRWUCNTDDPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-phenylpiperazine
• Synonyms: 7-isopropyl-5-[(3-phenyl-1-piperazinyl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5255658
• LogD (pH = 7.4): 2.0154274
• Log P: 2.2317636
• Molar Refractivity: 111.2882 cm^3
• Polarizability: 37.563522 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.34
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3