1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 333097
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O/c1-27-20-5-3-18(4-6-20)21-19(15-22-24-21)16-25-12-7-17(8-13-25)9-14-26-11-2-10-23-26/h2-6,10-11,15,17H,7-9,12-14,16H2,1H3,(H,22,24)
• InChIKey: QYFYENKGOQNBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.033745468
• LogD (pH = 7.4): 1.5672776
• Log P: 3.1591892
• Molar Refractivity: 119.4359 cm^3
• Polarizability: 42.468906 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.98
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7