N-{1-[1-(2-acetylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 753286
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H24N4O3/c1-14(26)17-4-2-3-5-18(17)21(28)24-12-9-16(10-13-24)25-19(8-11-22-25)23-20(27)15-6-7-15/h2-5,8,11,15-16H,6-7,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: GJFWETZEAJEUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-acetylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2-acetylbenzoyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(2-acetylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1733515
• LogD (pH = 7.4): 1.1734246
• Log P: 1.1734259
• Molar Refractivity: 117.2725 cm^3
• Polarizability: 39.63988 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -5.52
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5