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

• ChemBase ID: 453436
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C13H22N6O2/c1-5-18-7-10(6-11(18)20)15-13(21)16-12-14-9(4)19(17-12)8(2)3/h8,10H,5-7H2,1-4H3,(H2,15,16,17,21)
• InChIKey: AAOCPASCPJHTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.018115861
• LogD (pH = 7.4): 0.01809495
• Log P: 0.018116508
• Molar Refractivity: 90.9754 cm^3
• Polarizability: 29.26088 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.78
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4