1-(3-methoxyphenyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-2-one

• ChemBase ID: 546524
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H16N6O3/c1-26-13-5-2-4-12(10-13)22-9-8-21(11-14(22)24)16(25)15-19-17-18-6-3-7-23(17)20-15/h2-7,10H,8-9,11H2,1H3
• InChIKey: LWGGMNRFJZSHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283189
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.822672
• LogD (pH = 7.4): 0.82267195
• Log P: 0.822672
• Molar Refractivity: 104.1096 cm^3
• Polarizability: 34.398876 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.13
• LOG S: -1.67
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 2