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

• ChemBase ID: 322835
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: n1c(n[nH]c1CCC(N1CCN(CC1)C)C)CCc1ccccc1
• Canonical SMILES: CC(N1CCN(CC1)C)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H29N5/c1-16(24-14-12-23(2)13-15-24)8-10-18-20-19(22-21-18)11-9-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,20,21,22)
• InChIKey: SOYRLYSJZOWVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.813502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19610296
• LogD (pH = 7.4): 1.9656614
• Log P: 3.1772087
• Molar Refractivity: 100.6598 cm^3
• Polarizability: 38.20655 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -2.08
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7