5-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 631145
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C17H17N5O3/c23-16(14-15(17(24)25)20-10-19-14)21-13(12-4-2-1-3-5-12)6-8-22-9-7-18-11-22/h1-5,7,9-11,13H,6,8H2,(H,19,20)(H,21,23)(H,24,25)
• InChIKey: ZPRYKIMTIDSLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[3-(imidazol-1-yl)-1-phenylpropyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3337264
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19961055
• LogD (pH = 7.4): -0.87534386
• Log P: -0.19079588
• Molar Refractivity: 90.8383 cm^3
• Polarizability: 33.901463 Å^3
• Polar Surface Area: 112.9 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: 1.66
• LOG S: -3.09
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 7