N-(1-{4-[2-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 434403
• Molecular Formular: C24H24N6O2
• Molecular Mass: 428.48636
• Monoisotopic Mass: 428.19607404
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)c2ccc(n3ncc(c3)NC(=O)C)cc2)CCCC1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24N6O2/c1-16(31)26-18-14-25-30(15-18)19-11-9-17(10-12-19)24(32)29-13-5-4-8-22(29)23-27-20-6-2-3-7-21(20)28-23/h2-3,6-7,9-12,14-15,22H,4-5,8,13H2,1H3,(H,26,31)(H,27,28)
• InChIKey: HLFYVWKENXNCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[2-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-(1-{4-[2-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• Synonyms: N-[1-(4-{[2-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6338918
• LogD (pH = 7.4): 2.739392
• Log P: 2.7409873
• Molar Refractivity: 122.8919 cm^3
• Polarizability: 47.506584 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -6.36
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4