({5-[1-(5-chloro-3-fluoropyridin-2-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 793483
• Molecular Formular: C17H24ClFN6
• Molecular Mass: 366.8640632
• Monoisotopic Mass: 366.1735007
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2F)Cl)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncc(cc1F)Cl)CN(C)C
• InChI: InChI=1S/C17H24ClFN6/c1-4-25-15(11-23(2)3)21-22-16(25)12-5-7-24(8-6-12)17-14(19)9-13(18)10-20-17/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: FIQIVUSLRSGUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(5-chloro-3-fluoropyridin-2-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(5-chloro-3-fluoropyridin-2-yl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(5-chloro-3-fluoropyridin-2-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0166101
• LogD (pH = 7.4): 2.054794
• Log P: 2.1137137
• Molar Refractivity: 100.5873 cm^3
• Polarizability: 36.746937 Å^3
• Polar Surface Area: 50.08 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: 2.17
• LOG S: -2.72
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5