4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylbenzoyl)piperidine

• ChemBase ID: 862267
• Molecular Formular: C21H25FN6O
• Molecular Mass: 396.4612032
• Monoisotopic Mass: 396.20738767
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(cc(cc2)F)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1C)F)Cn1cccn1
• InChI: InChI=1S/C21H25FN6O/c1-3-28-19(14-27-10-4-9-23-27)24-25-20(28)16-7-11-26(12-8-16)21(29)18-6-5-17(22)13-15(18)2/h4-6,9-10,13,16H,3,7-8,11-12,14H2,1-2H3
• InChIKey: BBHNHAAADAXHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylbenzoyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylbenzoyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0469089
• LogD (pH = 7.4): 2.0471869
• Log P: 2.0471904
• Molar Refractivity: 122.0836 cm^3
• Polarizability: 40.399933 Å^3
• Polar Surface Area: 68.84 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: 1.65
• LOG S: -3.5
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5