4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 862521
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1[nH]cnc1C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-13-15(20-12-19-13)11-22-8-5-18(6-9-22,17(24)25)23-7-4-14(21-23)16-3-2-10-26-16/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,19,20)(H,24,25)
• InChIKey: VQGKPOMDJKOEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.819443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0188372
• LogD (pH = 7.4): -1.7372874
• Log P: -1.7197028
• Molar Refractivity: 105.7284 cm^3
• Polarizability: 37.346752 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.2
• LOG S: -4.89
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 5