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

• ChemBase ID: 654020
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c1(nnn(c1)CCN1CCN(C/C(=C/c2ccccc2)/C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C22H32N6O/c1-18(2)23-22(29)21-17-28(25-24-21)14-13-26-9-11-27(12-10-26)16-19(3)15-20-7-5-4-6-8-20/h4-8,15,17-18H,9-14,16H2,1-3H3,(H,23,29)/b19-15+
• InChIKey: PDJBMUOPASTTRC-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21666689
• LogD (pH = 7.4): 1.9825996
• Log P: 2.6972938
• Molar Refractivity: 129.3713 cm^3
• Polarizability: 44.71421 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -3.32
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7