3-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 728418
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(CC2N(C(C)C)CCNC2=O)n(ncn1)CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ncnn1CCc1ccccc1)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)22-11-9-19-18(24)16(22)12-17-20-13-21-23(17)10-8-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H,19,24)
• InChIKey: ACFSTLPSTHCQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-isopropyl-3-{[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• Synonyms: 4-isopropyl-3-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8743796
• LogD (pH = 7.4): 1.6586568
• Log P: 1.6878276
• Molar Refractivity: 105.8194 cm^3
• Polarizability: 36.11071 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.29
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6