5-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 644768
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C14H13N5O3/c1-7(12-18-8-4-2-3-5-9(8)19-12)17-13(20)10-11(14(21)22)16-6-15-10/h2-7H,1H3,(H,15,16)(H,17,20)(H,18,19)(H,21,22)
• InChIKey: MDVINIUXMOAXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({[1-(1H-benzimidazol-2-yl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3319137
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1657836
• LogD (pH = 7.4): -2.5105782
• Log P: -0.87183857
• Molar Refractivity: 77.0936 cm^3
• Polarizability: 29.9501 Å^3
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.22
• LOG S: -2.42
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 4