1-{4-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine

• ChemBase ID: 502987
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: c1(nc(n(n1)CC)CCC(N1CCN(CC1)C)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1CCC(N1CCN(CC1)C)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H33N5/c1-4-27-20(11-10-18(2)26-16-14-25(3)15-17-26)23-21(24-27)22(12-13-22)19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3
• InChIKey: MOPYSCVUVNPPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine
• IUPAC Traditional name: 1-{4-[2-ethyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]butan-2-yl}-4-methylpiperazine
• Synonyms: 1-{3-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-1-methylpropyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87003595
• LogD (pH = 7.4): 2.6483903
• Log P: 3.798482
• Molar Refractivity: 133.7911 cm^3
• Polarizability: 42.996624 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -2.76
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7