5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 503115
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H28N6O/c1-20(2)10-15(11-21(3,4)26-20)23-19(28)17-9-14(24-25-17)12-27-13-22-16-7-5-6-8-18(16)27/h5-9,13,15,26H,10-12H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: AIJYGEKSOHQSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.602617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5785172
• LogD (pH = 7.4): -0.6721379
• Log P: 0.31496516
• Molar Refractivity: 109.9162 cm^3
• Polarizability: 43.02249 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.72
• LOG S: -3.44
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4