1-(5-chloro-2-methylphenyl)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase ID: 474122
• Molecular Formular: C21H21ClFN5O
• Molecular Mass: 413.8757432
• Monoisotopic Mass: 413.14186622
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H21ClFN5O/c1-15-6-7-17(22)12-20(15)26-8-10-27(11-9-26)21(29)19-14-28(25-24-19)13-16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: SCWJERJJHSDDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylphenyl)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC Traditional name: 1-(5-chloro-2-methylphenyl)-4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine
• Synonyms: 1-(5-chloro-2-methylphenyl)-4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4268727
• LogD (pH = 7.4): 4.426953
• Log P: 4.426954
• Molar Refractivity: 123.0418 cm^3
• Polarizability: 41.171535 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: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -5.55
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4