5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 677885
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C13H13N3O4/c17-12(10-11(13(18)19)15-7-14-10)16-5-1-3-8(16)9-4-2-6-20-9/h2,4,6-8H,1,3,5H2,(H,14,15)(H,18,19)
• InChIKey: MDKIUDTVCRXWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8750696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3590523
• LogD (pH = 7.4): -2.7549717
• Log P: 0.109522
• Molar Refractivity: 68.861 cm^3
• Polarizability: 25.568981 Å^3
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -2.71
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 3