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

• ChemBase ID: 332546
• Molecular Formular: C19H20ClN5OS
• Molecular Mass: 401.913
• Monoisotopic Mass: 401.10770897
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H20ClN5OS/c20-16-5-3-15(4-6-16)12-25-14-18(21-22-25)19(26)24-9-7-23(8-10-24)13-17-2-1-11-27-17/h1-6,11,14H,7-10,12-13H2
• InChIKey: ZAJPGBDRDLRIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.37779
• LogD (pH = 7.4): 3.4520292
• Log P: 3.5170646
• Molar Refractivity: 118.7882 cm^3
• Polarizability: 40.61027 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.7
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5