N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 629766
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c12n(c(cc(n1)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)OC)C(C)C)ncn2
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C20H22N6O3/c1-12(2)17-9-16(24-20-21-11-22-26(17)20)19(28)23-13-8-18(27)25(10-13)14-4-6-15(29-3)7-5-14/h4-7,9,11-13H,8,10H2,1-3H3,(H,23,28)
• InChIKey: QPOHTKNAFAUYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002247
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.50371
• LogD (pH = 7.4): 1.5037106
• Log P: 1.5037107
• Molar Refractivity: 117.6949 cm^3
• Polarizability: 39.809 Å^3
• Polar Surface Area: 101.72 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: 0.54
• LOG S: -2.54
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5