5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 707001
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H19FN6O/c22-16-6-3-13(4-7-16)17-11-23-26-20(17)15-2-1-9-28(12-15)21(29)14-5-8-18-19(10-14)25-27-24-18/h3-8,10-11,15H,1-2,9,12H2,(H,23,26)(H,24,25,27)
• InChIKey: PHNDOAWTDKXRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• Synonyms: 5-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2069645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8472807
• LogD (pH = 7.4): 2.7868855
• Log P: 2.848179
• Molar Refractivity: 108.6112 cm^3
• Polarizability: 42.078133 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.22
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3