3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-(1-methyl-5-oxopyrrolidin-3-yl)urea

• ChemBase ID: 665764
• Molecular Formular: C12H20N6O2
• Molecular Mass: 280.3262
• Monoisotopic Mass: 280.16477391
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC1CC(=O)N(C1)C
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C12H20N6O2/c1-7(2)18-8(3)13-11(16-18)15-12(20)14-9-5-10(19)17(4)6-9/h7,9H,5-6H2,1-4H3,(H2,14,15,16,20)
• InChIKey: XQDBHXZTESJFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-(1-methyl-5-oxopyrrolidin-3-yl)urea
• IUPAC Traditional name: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)urea
• Synonyms: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-(1-methyl-5-oxopyrrolidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3386921
• LogD (pH = 7.4): -0.338713
• Log P: -0.33869144
• Molar Refractivity: 86.2268 cm^3
• Polarizability: 27.435036 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.07
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3