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

• ChemBase ID: 324386
• Molecular Formular: C19H22ClN7O
• Molecular Mass: 399.87728
• Monoisotopic Mass: 399.15743604
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22ClN7O/c1-24-7-6-21-18(24)14-25-8-10-26(11-9-25)19(28)17-13-27(23-22-17)12-15-2-4-16(20)5-3-15/h2-7,13H,8-12,14H2,1H3
• InChIKey: FWMAYTOEXLJUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1944938
• LogD (pH = 7.4): 1.7629902
• Log P: 1.7825558
• Molar Refractivity: 119.0768 cm^3
• Polarizability: 40.537544 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.17
• LOG S: -2.98
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 5