1-[(3-chlorophenyl)methyl]-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine

• ChemBase ID: 862123
• Molecular Formular: C21H23ClN4
• Molecular Mass: 366.88712
• Monoisotopic Mass: 366.16112444
• SMILES: n1(c(ccn1)CN1CCN(Cc2cc(Cl)ccc2)CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C21H23ClN4/c22-19-6-4-5-18(15-19)16-24-11-13-25(14-12-24)17-21-9-10-23-26(21)20-7-2-1-3-8-20/h1-10,15H,11-14,16-17H2
• InChIKey: BPFURTYWICYJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-[(2-phenylpyrazol-3-yl)methyl]piperazine
• Synonyms: 1-(3-chlorobenzyl)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2219455
• LogD (pH = 7.4): 3.8057847
• Log P: 4.0960994
• Molar Refractivity: 108.3074 cm^3
• Polarizability: 42.25559 Å^3
• Polar Surface Area: 24.3 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: 2.94
• LOG S: -3.38
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5