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

• ChemBase ID: 779197
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C=C(C)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C=C(C)C
• InChI: InChI=1S/C21H26N4O3/c1-15(2)14-20(26)24-12-9-17(10-13-24)25-19(8-11-22-25)23-21(27)16-4-6-18(28-3)7-5-16/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,23,27)
• InChIKey: IJXSGVUINMGBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0645287
• LogD (pH = 7.4): 2.064599
• Log P: 2.0646002
• Molar Refractivity: 120.5369 cm^3
• Polarizability: 40.92476 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.8144455

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -5.77
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4