3-(4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)propanamide

• ChemBase ID: 376512
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CCN(CCC(=O)N)CC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C19H24N6O2/c20-18(26)8-10-23-11-13-24(14-12-23)19(27)17-15-25(22-21-17)9-4-7-16-5-2-1-3-6-16/h1-7,15H,8-14H2,(H2,20,26)/b7-4+
• InChIKey: BMRWUNLKJFMOEA-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62636817
• LogD (pH = 7.4): 0.6727077
• Log P: 0.7936346
• Molar Refractivity: 115.4057 cm^3
• Polarizability: 38.964703 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.02
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 7