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

• ChemBase ID: 751703
• Molecular Formular: C18H22FN7
• Molecular Mass: 355.4125832
• Monoisotopic Mass: 355.19207196
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1F)Cn1cncc1
• InChI: InChI=1S/C18H22FN7/c1-2-26-17(12-24-10-7-21-13-24)22-23-18(26)14-4-8-25(9-5-14)16-3-6-20-11-15(16)19/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3
• InChIKey: XIDWTQYITGZGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC Traditional name: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• Synonyms: 4-{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): -0.4021986
• LogD (pH = 7.4): 0.7079041
• Log P: 0.80349404
• Molar Refractivity: 99.3904 cm^3
• Polarizability: 35.972702 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: 1.29
• LOG S: -2.89
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5