2-{3-cyclopropyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 464727
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: n1c(nn(c1CCCN1C(=O)CCC1)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCCN1CCCC1=O)C1CC1
• InChI: InChI=1S/C14H20N4O3/c19-12-4-2-8-17(12)7-1-3-11-15-14(10-5-6-10)16-18(11)9-13(20)21/h10H,1-9H2,(H,20,21)
• InChIKey: BNPWCEZUVNQWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopropyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-cyclopropyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {3-cyclopropyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5432997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4750742
• LogD (pH = 7.4): -2.9211485
• Log P: 0.4846241
• Molar Refractivity: 86.7343 cm^3
• Polarizability: 28.637304 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -1.93
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7