2-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

• ChemBase ID: 339844
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)Nc2c(nn(c2)CC)C)CCCC1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H24N6O/c1-3-24-12-16(13(2)23-24)22-19(26)25-11-7-6-10-17(25)18-20-14-8-4-5-9-15(14)21-18/h4-5,8-9,12,17H,3,6-7,10-11H2,1-2H3,(H,20,21)(H,22,26)
• InChIKey: YWVJHVBMZUNGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-3-methylpyrazol-4-yl)piperidine-1-carboxamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2798858
• LogD (pH = 7.4): 2.3853693
• Log P: 2.387021
• Molar Refractivity: 112.372 cm^3
• Polarizability: 39.06055 Å^3
• Polar Surface Area: 78.84 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: 2.15
• LOG S: -3.61
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3