N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 557132
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#CC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O4/c1-2-3-19(25)23-10-7-15(8-11-23)24-18(6-9-21-24)22-20(26)14-4-5-16-17(12-14)28-13-27-16/h4-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,26)
• InChIKey: LYWFRGOEKIRDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(but-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(2-butynoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7008908
• LogD (pH = 7.4): 1.7009594
• Log P: 1.7009611
• Molar Refractivity: 113.8785 cm^3
• Polarizability: 38.22479 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -5.05
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4