5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 689720
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)c1nc[nH]c1C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H17N5O3/c21-14(12-13(15(22)23)18-10-17-12)20-6-4-19(5-7-20)9-11-2-1-3-16-8-11/h1-3,8,10H,4-7,9H2,(H,17,18)(H,22,23)
• InChIKey: TYZPYBNCKCFTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1067224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8377674
• LogD (pH = 7.4): -3.5949776
• Log P: -2.8151348
• Molar Refractivity: 83.1521 cm^3
• Polarizability: 31.095043 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.98
• LOG S: -0.67
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4