1-(1-ethylpyrrolidine-2-carbonyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 437226
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2N(CCC2)CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCN1CCCC1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-2-25-10-4-7-19(25)21(27)26-11-8-15(9-12-26)20-18(14-23-24-20)16-5-3-6-17(22)13-16/h3,5-6,13-15,19H,2,4,7-12H2,1H3,(H,23,24)
• InChIKey: ZUEIDKFEBRDRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethylpyrrolidine-2-carbonyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(1-ethylpyrrolidine-2-carbonyl)-4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(1-ethylprolyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28272605
• LogD (pH = 7.4): 1.4844792
• Log P: 2.4904718
• Molar Refractivity: 105.5033 cm^3
• Polarizability: 41.108593 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.46
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4