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

• ChemBase ID: 442504
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H20N6O/c28-21(15-8-9-18-19(11-15)24-26-23-18)27-10-4-7-16(13-27)20-17(12-22-25-20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,22,25)(H,23,24,26)
• InChIKey: VRNGZFSBQPZADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[3-(4-phenyl-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): 2.704579
• LogD (pH = 7.4): 2.6441834
• Log P: 2.7054772
• Molar Refractivity: 108.3948 cm^3
• Polarizability: 42.45239 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: 2.61
• LOG S: -4.14
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3