1-(2-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 426844
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: c1(nnn(c1)CCN1CCN(Cc2c(OC)cccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H30N6O2/c1-16(2)21-20(27)18-15-26(23-22-18)13-12-24-8-10-25(11-9-24)14-17-6-4-5-7-19(17)28-3/h4-7,15-16H,8-14H2,1-3H3,(H,21,27)
• InChIKey: LOADMVNFQVSHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-(2-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{2-[4-(2-methoxybenzyl)-1-piperazinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54019344
• LogD (pH = 7.4): 1.1780453
• Log P: 1.6863457
• Molar Refractivity: 121.2339 cm^3
• Polarizability: 41.878033 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -2.15
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6