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

• ChemBase ID: 353461
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(c2c(CN3C(CCn4nccc4)CCCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: c1cnn(c1)CCC1CCCCN1Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-2-8-20-17(6-1)14-21(28-20)22-18(15-23-25-22)16-26-11-4-3-7-19(26)9-13-27-12-5-10-24-27/h1-2,5-6,8,10,12,14-15,19H,3-4,7,9,11,13,16H2,(H,23,25)
• InChIKey: XWQQJIKFFYCNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21023747
• LogD (pH = 7.4): 1.6479193
• Log P: 3.5307007
• Molar Refractivity: 121.4409 cm^3
• Polarizability: 44.379864 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -4.21
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 6