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

• ChemBase ID: 818477
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(F)ccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc(c1)F)Cn1cccn1
• InChI: InChI=1S/C20H23FN6O/c1-2-27-18(14-26-10-4-9-22-26)23-24-19(27)15-7-11-25(12-8-15)20(28)16-5-3-6-17(21)13-16/h3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3
• InChIKey: UBUAWPZLRJEQMY-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-(3-fluorobenzoyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-fluorobenzoyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-fluorobenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5334876
• LogD (pH = 7.4): 1.5337656
• Log P: 1.533769
• Molar Refractivity: 117.0424 cm^3
• Polarizability: 38.641247 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: 1.23
• LOG S: -3.04
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5