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

• ChemBase ID: 727465
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)C=C(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CC(=CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)14-20(26)24-12-9-17(10-13-24)25-19(8-11-22-25)23-21(27)18-7-5-4-6-16(18)3/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,23,27)
• InChIKey: BHSLKOVMHBMWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methyl-N-{2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methyl-N-{1-[1-(3-methyl-2-butenoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7356215
• LogD (pH = 7.4): 2.7356918
• Log P: 2.7356927
• Molar Refractivity: 119.1149 cm^3
• Polarizability: 40.16468 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: 2.26
• LOG S: -6.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4