1-methyl-4-({4-[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)piperazine

• ChemBase ID: 327235
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(n(nc(n1)C)CCc1ccccc1)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(nn1CCc1ccccc1)C
• InChI: InChI=1S/C23H29N5/c1-19-24-23(28(25-19)13-12-20-6-4-3-5-7-20)22-10-8-21(9-11-22)18-27-16-14-26(2)15-17-27/h3-11H,12-18H2,1-2H3
• InChIKey: UFSQTZVDPIDGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({4-[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({4-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl}methyl)piperazine
• Synonyms: 1-methyl-4-{4-[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]benzyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0930282
• LogD (pH = 7.4): 2.8744435
• Log P: 3.9959621
• Molar Refractivity: 137.8219 cm^3
• Polarizability: 44.825268 Å^3
• Polar Surface Area: 37.19 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: 2.73
• LOG S: -3.26
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6