5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 698448
• Molecular Formular: C17H15ClFN5
• Molecular Mass: 343.7859032
• Monoisotopic Mass: 343.10000141
• SMILES: c1(n(nc(n1)CC)Cc1c(Cl)cccc1F)c1n(cc(c1)C#N)C
• Canonical SMILES: CCc1nn(c(n1)c1cc(cn1C)C#N)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H15ClFN5/c1-3-16-21-17(15-7-11(8-20)9-23(15)2)24(22-16)10-12-13(18)5-4-6-14(12)19/h4-7,9H,3,10H2,1-2H3
• InChIKey: UWFIBMRMOMAERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-{2-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl}-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-[1-(2-chloro-6-fluorobenzyl)-3-ethyl-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3111696
• LogD (pH = 7.4): 4.3111973
• Log P: 4.3111973
• Molar Refractivity: 113.3768 cm^3
• Polarizability: 34.339153 Å^3
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -4.18
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 4