5-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 566679
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1[nH]cnc1C(=O)O)CC
• InChI: InChI=1S/C11H17N3O4/c1-2-14(5-3-4-6-15)10(16)8-9(11(17)18)13-7-12-8/h7,15H,2-6H2,1H3,(H,12,13)(H,17,18)
• InChIKey: WXDUWZBSZKOICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[ethyl(4-hydroxybutyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3277888
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3541634
• LogD (pH = 7.4): -3.7543054
• Log P: -1.0426829
• Molar Refractivity: 65.1972 cm^3
• Polarizability: 24.136988 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.52
• LOG S: -1.93
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 7