5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 462764
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: OC(=O)c1nc[nH]c1C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN4O3/c18-13-5-2-1-4-12(13)10-21-6-3-7-22(9-8-21)16(23)14-15(17(24)25)20-11-19-14/h1-2,4-5,11H,3,6-10H2,(H,19,20)(H,24,25)
• InChIKey: NHPWJCHYRNUSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.178119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7326915
• LogD (pH = 7.4): -2.0830786
• Log P: -1.7472869
• Molar Refractivity: 90.3908 cm^3
• Polarizability: 33.523796 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.49
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4