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

• ChemBase ID: 669585
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]2NCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C20H26N4O2/c1-26-16-5-2-4-15(12-16)17-13-22-23-19(17)14-7-10-24(11-8-14)20(25)18-6-3-9-21-18/h2,4-5,12-14,18,21H,3,6-11H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: LGTCECAFTUTFLU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7567953
• LogD (pH = 7.4): -0.9080506
• Log P: 1.4502428
• Molar Refractivity: 101.7068 cm^3
• Polarizability: 40.298958 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.33
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4