1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 410021
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: n1c(n(nc1C)CCCN1C(=O)CC(C(=O)O)C1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCn1nc(nc1C)C
• InChI: InChI=1S/C12H18N4O3/c1-8-13-9(2)16(14-8)5-3-4-15-7-10(12(18)19)6-11(15)17/h10H,3-7H2,1-2H3,(H,18,19)
• InChIKey: QGIMCACTSMDAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7742438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4949567
• LogD (pH = 7.4): -3.9969754
• Log P: -0.99011105
• Molar Refractivity: 79.3375 cm^3
• Polarizability: 25.624802 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.54
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5