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

• ChemBase ID: 552682
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccc(c2)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H26N4O2/c1-14-3-4-15(2)18(13-14)21(27)24-11-8-17(9-12-24)25-19(7-10-22-25)23-20(26)16-5-6-16/h3-4,7,10,13,16-17H,5-6,8-9,11-12H2,1-2H3,(H,23,26)
• InChIKey: VJCZYCKDWWKKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.6426198
• Log P: 2.642621
• Molar Refractivity: 116.9521 cm^3
• Polarizability: 39.412846 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.441411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6425467

供应商提供(Chembridge)

• Log P: 1.51
• LOG S: -6.57
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1