3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 852216
• Molecular Formular: C19H22FN7O
• Molecular Mass: 383.4226832
• Monoisotopic Mass: 383.18698658
• SMILES: n1c([nH]nc1CCC(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1)N
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H22FN7O/c20-14-5-3-12(4-6-14)15-10-22-25-18(15)13-2-1-9-27(11-13)17(28)8-7-16-23-19(21)26-24-16/h3-6,10,13H,1-2,7-9,11H2,(H,22,25)(H3,21,23,24,26)
• InChIKey: ZVJLHHQCMPREQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 3-(3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7184105
• LogD (pH = 7.4): 1.7145638
• Log P: 1.7506028
• Molar Refractivity: 105.9078 cm^3
• Polarizability: 39.622196 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -3.17
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 5