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

• ChemBase ID: 848891
• Molecular Formular: C22H30N6O3
• Molecular Mass: 426.512
• Monoisotopic Mass: 426.23793885
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)/C=C/c2ccc(cc2)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H30N6O3/c1-17(2)23-22(30)20-16-28(25-24-20)15-12-26-10-13-27(14-11-26)21(29)9-6-18-4-7-19(31-3)8-5-18/h4-9,16-17H,10-15H2,1-3H3,(H,23,30)/b9-6+
• InChIKey: CFDACOFDKHTADL-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51028603
• LogD (pH = 7.4): 1.4969656
• Log P: 1.5481988
• Molar Refractivity: 131.3087 cm^3
• Polarizability: 45.09125 Å^3
• Polar Surface Area: 92.59 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: 1.65
• LOG S: -3.87
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6