4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[(2S)-pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 562063
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]2NCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)[C@@H]1CCCN1
• InChI: InChI=1S/C20H26N4O/c1-14-5-2-3-6-16(14)17-13-22-23-19(17)15-8-11-24(12-9-15)20(25)18-7-4-10-21-18/h2-3,5-6,13,15,18,21H,4,7-12H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: QWJUWWODCGWOLZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• Synonyms: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-L-prolylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.085703
• LogD (pH = 7.4): -0.23695807
• Log P: 2.1213355
• Molar Refractivity: 100.2848 cm^3
• Polarizability: 39.562218 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.81
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3