1-(5-chloropyridin-2-yl)-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase ID: 504447
• Molecular Formular: C20H22ClN5
• Molecular Mass: 367.87518
• Monoisotopic Mass: 367.15637341
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2ccc(Cn3nccc3)cc2)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H22ClN5/c21-19-6-7-20(22-14-19)25-12-10-24(11-13-25)15-17-2-4-18(5-3-17)16-26-9-1-8-23-26/h1-9,14H,10-13,15-16H2
• InChIKey: SAJTZTPNUITTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6708375
• LogD (pH = 7.4): 3.3564692
• Log P: 3.7860453
• Molar Refractivity: 117.6267 cm^3
• Polarizability: 40.193394 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: 2.92
• LOG S: -3.37
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5