1-(4-ethenylbenzoyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 356909
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccc(C=C)cc2)CC1)CC)Cn1nccc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C22H26N6O/c1-3-17-6-8-19(9-7-17)22(29)26-14-10-18(11-15-26)21-25-24-20(28(21)4-2)16-27-13-5-12-23-27/h3,5-9,12-13,18H,1,4,10-11,14-16H2,2H3
• InChIKey: ODRYPMFNHJHPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethenylbenzoyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(4-ethenylbenzoyl)-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-vinylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1274877
• LogD (pH = 7.4): 2.1277657
• Log P: 2.1277692
• Molar Refractivity: 126.5123 cm^3
• Polarizability: 42.447514 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.29
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6