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

• ChemBase ID: 729536
• Molecular Formular: C19H22FN7
• Molecular Mass: 367.4232832
• Monoisotopic Mass: 367.19207196
• SMILES: c1(n(c(nn1)C1CCN(c2c(F)cncc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H22FN7/c20-16-12-21-8-4-17(16)25-10-5-14(6-11-25)19-24-23-18(27(19)15-2-3-15)13-26-9-1-7-22-26/h1,4,7-9,12,14-15H,2-3,5-6,10-11,13H2
• InChIKey: QVXYQCOPLUJEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC Traditional name: 4-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• Synonyms: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-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): 0.55459994
• LogD (pH = 7.4): 1.200023
• Log P: 1.2349046
• Molar Refractivity: 112.9049 cm^3
• Polarizability: 37.082527 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: 1.11
• LOG S: -2.83
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5