1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine

• ChemBase ID: 537349
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: N1(c2cnccc2)CCN(Cc2c(Cn3nccc3)cccc2)CC1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H23N5/c1-2-6-19(17-25-10-4-9-22-25)18(5-1)16-23-11-13-24(14-12-23)20-7-3-8-21-15-20/h1-10,15H,11-14,16-17H2
• InChIKey: JOKILFAMVNZTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• Synonyms: 1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4-(3-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14630656
• LogD (pH = 7.4): 2.0218663
• Log P: 2.587543
• Molar Refractivity: 112.5084 cm^3
• Polarizability: 38.3424 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -2.31
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5