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

• ChemBase ID: 625657
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-22(17-13-23-26-20(17)15-7-2-1-3-8-15)27-12-6-9-16(14-27)21-24-18-10-4-5-11-19(18)25-21/h1-5,7-8,10-11,13,16H,6,9,12,14H2,(H,23,26)(H,24,25)
• InChIKey: DFPZXFSDQFZLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2448235
• LogD (pH = 7.4): 3.440015
• Log P: 3.4434304
• Molar Refractivity: 108.3748 cm^3
• Polarizability: 43.357525 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.96
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3