3-fluoro-4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase ID: 543172
• Molecular Formular: C16H19FN8
• Molecular Mass: 342.3740632
• Monoisotopic Mass: 342.17167087
• SMILES: c1(n(c(nn1)C1CCN(c2c(F)cncc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1F)Cn1cncn1
• InChI: InChI=1S/C16H19FN8/c1-23-15(9-25-11-19-10-20-25)21-22-16(23)12-3-6-24(7-4-12)14-2-5-18-8-13(14)17/h2,5,8,10-12H,3-4,6-7,9H2,1H3
• InChIKey: UUOCWGWGSJXFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5976119
• LogD (pH = 7.4): 0.0479373
• Log P: 0.08282046
• Molar Refractivity: 104.8678 cm^3
• Polarizability: 33.29539 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.1
• LOG S: -3.09
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4