5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 382759
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C14H15N5O3/c20-13(11-12(14(21)22)17-9-16-11)19-7-5-18(6-8-19)10-3-1-2-4-15-10/h1-4,9H,5-8H2,(H,16,17)(H,21,22)
• InChIKey: VNBBHGISDCHACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.326793
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5283833
• LogD (pH = 7.4): -2.4181535
• Log P: -1.4801388
• Molar Refractivity: 79.3515 cm^3
• Polarizability: 28.905252 Å^3
• Polar Surface Area: 102.42 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: -0.65
• LOG S: -2.15
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3