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

• ChemBase ID: 463503
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2CNCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CNCC1
• InChI: InChI=1S/C20H26N4O2/c1-26-17-4-2-3-15(11-17)18-13-22-23-19(18)14-6-9-24(10-7-14)20(25)16-5-8-21-12-16/h2-4,11,13-14,16,21H,5-10,12H2,1H3,(H,22,23)
• InChIKey: XQOKJMXTXKAWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0956352
• LogD (pH = 7.4): -1.726114
• Log P: 1.1389551
• Molar Refractivity: 101.9628 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: 1.91
• LOG S: -3.42
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4