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

• ChemBase ID: 469166
• Molecular Formular: C21H20N4O4S
• Molecular Mass: 424.4729
• Monoisotopic Mass: 424.12052614
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cscc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H20N4O4S/c26-20(14-1-2-17-18(11-14)29-13-28-17)23-19-3-7-22-25(19)16-4-8-24(9-5-16)21(27)15-6-10-30-12-15/h1-3,6-7,10-12,16H,4-5,8-9,13H2,(H,23,26)
• InChIKey: BFNYHSZEHZXTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(3-thienylcarbonyl)-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): 2.0937617
• LogD (pH = 7.4): 2.0938303
• Log P: 2.093832
• Molar Refractivity: 123.0137 cm^3
• Polarizability: 41.866722 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: 1.07
• LOG S: -5.45
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4