1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylpiperazine

• ChemBase ID: 739000
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H20ClN5O/c21-17-6-4-5-16(13-17)14-26-15-19(22-23-26)20(27)25-11-9-24(10-12-25)18-7-2-1-3-8-18/h1-8,13,15H,9-12,14H2
• InChIKey: OTJWZUSHYHUKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylpiperazine
• IUPAC Traditional name: 1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-phenylpiperazine
• Synonyms: 1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7672002
• LogD (pH = 7.4): 3.7707844
• Log P: 3.7708304
• Molar Refractivity: 117.7842 cm^3
• Polarizability: 39.705444 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.4
• LOG S: -3.18
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4