3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-2-yl}-1H-1,2,4-triazole

• ChemBase ID: 411853
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(nc(n[nH]1)C)C1N(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C/C=C/c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-13-17-16(19-18-13)15-10-6-12-20(15)11-5-9-14-7-3-2-4-8-14/h2-5,7-9,15H,6,10-12H2,1H3,(H,17,18,19)/b9-5+
• InChIKey: RBJLQYXGAQFWNW-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• Synonyms: 3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-2-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.368682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.954322
• LogD (pH = 7.4): 3.0985205
• Log P: 3.0544987
• Molar Refractivity: 83.6311 cm^3
• Polarizability: 31.14326 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -1.73
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4