4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 710248
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nccn1C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-21-11-7-19-16(21)13-22-9-5-18(6-10-22,17(24)25)23-8-4-14(20-23)15-3-2-12-26-15/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,24,25)
• InChIKey: VBPSWRBFDZHSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.52948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2486106
• LogD (pH = 7.4): -1.4951913
• Log P: -1.2542629
• Molar Refractivity: 105.4831 cm^3
• Polarizability: 37.342606 Å^3
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -5.12
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 5