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

• ChemBase ID: 743275
• Molecular Formular: C20H22ClN5
• Molecular Mass: 367.87518
• Monoisotopic Mass: 367.15637341
• SMILES: n1(ncc(c1)CN1CCN(Cc2ncccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22ClN5/c21-18-4-3-6-20(12-18)26-15-17(13-23-26)14-24-8-10-25(11-9-24)16-19-5-1-2-7-22-19/h1-7,12-13,15H,8-11,14,16H2
• InChIKey: VTJVCAQPKDDMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3264598
• LogD (pH = 7.4): 2.8259897
• Log P: 3.039898
• Molar Refractivity: 105.7508 cm^3
• Polarizability: 41.340908 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: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -0.81
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5