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

• ChemBase ID: 320250
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H25N7O/c1-25-11-9-22-20(25)17-26-12-14-27(15-13-26)21(29)19-16-28(24-23-19)10-5-8-18-6-3-2-4-7-18/h2-9,11,16H,10,12-15,17H2,1H3/b8-5+
• InChIKey: IEYQGJBGVDWGSV-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}piperazine
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.20035
• LogD (pH = 7.4): 1.7688606
• Log P: 1.7884268
• Molar Refractivity: 124.5906 cm^3
• Polarizability: 42.22921 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.06
• LOG S: -3.29
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6