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

• ChemBase ID: 774184
• Molecular Formular: C18H22FN7
• Molecular Mass: 355.4125832
• Monoisotopic Mass: 355.19207196
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1cncc1
• InChI: InChI=1S/C18H22FN7/c1-2-26-16(12-24-11-8-20-13-24)22-23-17(26)14-5-9-25(10-6-14)18-15(19)4-3-7-21-18/h3-4,7-8,11,13-14H,2,5-6,9-10,12H2,1H3
• InChIKey: DNDLIGDRNHPZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• Synonyms: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): 0.85463125
• LogD (pH = 7.4): 1.3370129
• Log P: 1.3979516
• Molar Refractivity: 99.7039 cm^3
• Polarizability: 35.976994 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: 1.36
• LOG S: -2.95
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5