1-({2-[3-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)piperazine

• ChemBase ID: 553567
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: n1(nccc1)c1cc(c2c(CN3CCNCC3)cccc2)ccc1
• Canonical SMILES: N1CCN(CC1)Cc1ccccc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4/c1-2-8-20(18(5-1)16-23-13-10-21-11-14-23)17-6-3-7-19(15-17)24-12-4-9-22-24/h1-9,12,15,21H,10-11,13-14,16H2
• InChIKey: QJMXQAYAEYCMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)piperazine
• IUPAC Traditional name: 1-({2-[3-(pyrazol-1-yl)phenyl]phenyl}methyl)piperazine
• Synonyms: 1-{[3'-(1H-pyrazol-1-yl)biphenyl-2-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2923265
• LogD (pH = 7.4): 1.059222
• Log P: 3.111758
• Molar Refractivity: 98.854 cm^3
• Polarizability: 40.032948 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.08
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4