2-methyl-N-{1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 395981
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: C1(C(C1C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H32N4O2/c1-16-8-6-7-9-18(16)21(29)26-19-10-13-25-28(19)17-11-14-27(15-12-17)22(30)20-23(2,3)24(20,4)5/h6-10,13,17,20H,11-12,14-15H2,1-5H3,(H,26,29)
• InChIKey: RBZHDODIIAMVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methyl-N-{2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methyl-N-(1-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3032596
• LogD (pH = 7.4): 3.3033311
• Log P: 3.303332
• Molar Refractivity: 129.9583 cm^3
• Polarizability: 45.202038 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -5.97
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4