1-(6-ethylpyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 506705
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-2-14-12-17(21-13-20-14)23-9-6-19(7-10-23,18(25)26)24-8-5-15(22-24)16-4-3-11-27-16/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: AOQGECWLBVFTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethylpyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-ethylpyrimidin-4-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(6-ethylpyrimidin-4-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.953175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7685858
• LogD (pH = 7.4): -0.4725693
• Log P: 0.86809295
• Molar Refractivity: 110.3867 cm^3
• Polarizability: 38.35601 Å^3
• Polar Surface Area: 97.28 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: 2.16
• LOG S: -3.33
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5