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

• ChemBase ID: 736874
• Molecular Formular: C17H25F3N6
• Molecular Mass: 370.4158096
• Monoisotopic Mass: 370.20927949
• SMILES: n1(nc(nc1CCCn1nccc1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCCn1cccn1)CC(F)(F)F
• InChI: InChI=1S/C17H25F3N6/c1-24-10-5-14(6-11-24)12-15-22-16(26(23-15)13-17(18,19)20)4-2-8-25-9-3-7-21-25/h3,7,9,14H,2,4-6,8,10-13H2,1H3
• InChIKey: PSZLNSWJAOLVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7721471
• LogD (pH = 7.4): 0.9123586
• Log P: 2.448094
• Molar Refractivity: 116.8088 cm^3
• Polarizability: 34.527752 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.85
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 8