2-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 771100
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-22(17-13-23-27(15-17)18-8-2-1-3-9-18)26-12-6-7-16(14-26)21-24-19-10-4-5-11-20(19)25-21/h1-5,8-11,13,15-16H,6-7,12,14H2,(H,24,25)
• InChIKey: ZPUWJPMFTQCUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1-phenylpyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9934058
• LogD (pH = 7.4): 3.1887424
• Log P: 3.1919892
• Molar Refractivity: 108.2849 cm^3
• Polarizability: 42.655865 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: 2.59
• LOG S: -4.12
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3