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

• ChemBase ID: 640752
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC=C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O4/c1-2-3-4-20(26)24-11-8-16(9-12-24)25-19(7-10-22-25)23-21(27)15-5-6-17-18(13-15)29-14-28-17/h2,5-7,10,13,16H,1,3-4,8-9,11-12,14H2,(H,23,27)
• InChIKey: BYZWJZMIEDXZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(pent-4-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(pent-4-enoyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(4-pentenoyl)-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): 1.7448303
• LogD (pH = 7.4): 1.7448992
• Log P: 1.7449008
• Molar Refractivity: 119.1104 cm^3
• Polarizability: 40.898758 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -4.39
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6