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

• ChemBase ID: 489801
• Molecular Formular: C19H24FN7
• Molecular Mass: 369.4391632
• Monoisotopic Mass: 369.20772202
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1F)Cn1ccnc1C
• InChI: InChI=1S/C19H24FN7/c1-3-27-18(13-26-11-8-22-14(26)2)23-24-19(27)15-5-9-25(10-6-15)17-4-7-21-12-16(17)20/h4,7-8,11-12,15H,3,5-6,9-10,13H2,1-2H3
• InChIKey: CDUJMJRBINACCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7587458
• LogD (pH = 7.4): 0.66937566
• Log P: 0.9265588
• Molar Refractivity: 103.8311 cm^3
• Polarizability: 37.7306 Å^3
• Polar Surface Area: 64.66 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: 1.37
• LOG S: -3.06
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5