4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 515279
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]2N(CCC2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-3-6-17(13-15)18-14-22-23-20(18)16-8-11-25(12-9-16)21(26)19-7-4-10-24(19)2/h3,5-6,13-14,16,19H,4,7-12H2,1-2H3,(H,22,23)/t19-/m0/s1
• InChIKey: ATUSEVLVQMRDQG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.043696348
• LogD (pH = 7.4): 1.7276866
• Log P: 2.5043833
• Molar Refractivity: 105.5795 cm^3
• Polarizability: 41.407887 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.25
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3