1-[(2-chlorophenyl)methyl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 691147
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-30-19-10-8-18(9-11-19)23(12-4-5-13-23)16-25-22(29)21-15-28(27-26-21)14-17-6-2-3-7-20(17)24/h2-3,6-11,15H,4-5,12-14,16H2,1H3,(H,25,29)
• InChIKey: GLFSSYVQFOZPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8327622
• LogD (pH = 7.4): 4.8327436
• Log P: 4.8327627
• Molar Refractivity: 128.4392 cm^3
• Polarizability: 44.76418 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.77
• LOG S: -6.06
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6