1-methyl-4-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase ID: 621191
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1n(c(nc1c1ccccc1)CCc1cn(nc1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-24-12-10-18(11-13-24)26-19(9-8-16-14-21-25(2)15-16)22-20(23-26)17-6-4-3-5-7-17/h3-7,14-15,18H,8-13H2,1-2H3
• InChIKey: RPIRIZZYWUDVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC Traditional name: 1-methyl-4-{5-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-1,2,4-triazol-1-yl}piperidine
• Synonyms: 1-methyl-4-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33547783
• LogD (pH = 7.4): 1.3713415
• Log P: 2.8397455
• Molar Refractivity: 137.6647 cm^3
• Polarizability: 39.98918 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -2.94
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5