4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 680354
• Molecular Formular: C17H16F2N6O
• Molecular Mass: 358.3453464
• Monoisotopic Mass: 358.1353656
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H16F2N6O/c18-13-5-11(6-14(19)7-13)16-10-25(23-22-16)15-1-3-24(4-2-15)17(26)12-8-20-21-9-12/h5-10,15H,1-4H2,(H,20,21)
• InChIKey: XQBCIFRMKDSMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]-1-(1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7507341
• LogD (pH = 7.4): 1.7496178
• Log P: 1.7507685
• Molar Refractivity: 102.5956 cm^3
• Polarizability: 34.34789 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.76
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3