2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine

• ChemBase ID: 331296
• Molecular Formular: C18H22FN7
• Molecular Mass: 355.4125832
• Monoisotopic Mass: 355.19207196
• SMILES: c1(n(c(nn1)C1CCN(c2ncccc2F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1cccn1
• InChI: InChI=1S/C18H22FN7/c1-2-26-16(13-25-10-4-9-21-25)22-23-17(26)14-6-11-24(12-7-14)18-15(19)5-3-8-20-18/h3-5,8-10,14H,2,6-7,11-13H2,1H3
• InChIKey: HTXNYNNBHMMNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• Synonyms: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7203748
• Log P: 1.7206056
• Molar Refractivity: 110.7558 cm^3
• Polarizability: 35.970947 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7026333

供应商提供(Chembridge)

• Log P: 1.73
• LOG S: -3.27
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0