2-(4-{[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 359443
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(n(ncn1)c1ccc(cc1)OC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1ccc(cc1)n1ncnc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N7O/c1-26-16-5-3-15(4-6-16)25-17(21-14-22-25)13-23-9-11-24(12-10-23)18-19-7-2-8-20-18/h2-8,14H,9-13H2,1H3
• InChIKey: FMXOVNOFWBZKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4547584
• LogD (pH = 7.4): 1.7183063
• Log P: 1.7229521
• Molar Refractivity: 101.0856 cm^3
• Polarizability: 37.984848 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.72
• LOG S: -3.08
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5