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

• ChemBase ID: 536277
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3c(cn[nH]3)Cc3ccccc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-22(17-6-7-19-20(13-17)25-27-24-19)28-10-8-16(9-11-28)21-18(14-23-26-21)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,23,26)(H,24,25,27)
• InChIKey: PUJQJDTYPPZYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1075363
• LogD (pH = 7.4): 3.0472293
• Log P: 3.1084893
• Molar Refractivity: 113.0946 cm^3
• Polarizability: 42.842876 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.207229

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.26
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4