2-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 503133
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)c2cc(n3nccc3)ccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nc2c([nH]1)cccc2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H21N5O/c28-22(16-7-5-8-17(15-16)27-14-6-12-23-27)26-13-4-3-11-20(26)21-24-18-9-1-2-10-19(18)25-21/h1-2,5-10,12,14-15,20H,3-4,11,13H2,(H,24,25)
• InChIKey: LMRJWKAYCYRLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[3-(1H-pyrazol-1-yl)benzoyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3961332
• LogD (pH = 7.4): 3.5016947
• Log P: 3.5032768
• Molar Refractivity: 108.0289 cm^3
• Polarizability: 42.649643 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.79
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3