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

• ChemBase ID: 572440
• Molecular Formular: C19H22FN7
• Molecular Mass: 367.4232832
• Monoisotopic Mass: 367.19207196
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H22FN7/c20-16-11-21-6-3-17(16)26-8-4-14(5-9-26)19-24-23-18(27(19)15-1-2-15)12-25-10-7-22-13-25/h3,6-7,10-11,13-15H,1-2,4-5,8-9,12H2
• InChIKey: BQNGSQRHVMYTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC Traditional name: 4-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• Synonyms: 4-{4-[4-cyclopropyl-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): -0.29339007
• LogD (pH = 7.4): 0.8166615
• Log P: 0.91225064
• Molar Refractivity: 101.853 cm^3
• Polarizability: 37.088566 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: 0.73
• LOG S: -2.5
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5