N-[1-(1-cyclobutylpiperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 855002
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C1CCC1
• InChI: InChI=1S/C20H24N4O3/c25-20(14-4-5-17-18(12-14)27-13-26-17)22-19-6-9-21-24(19)16-7-10-23(11-8-16)15-2-1-3-15/h4-6,9,12,15-16H,1-3,7-8,10-11,13H2,(H,22,25)
• InChIKey: PXKBEIOGEVEBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclobutylpiperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(1-cyclobutylpiperidin-4-yl)pyrazol-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(1-cyclobutyl-4-piperidinyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.153788
• LogD (pH = 7.4): 0.32470286
• Log P: 2.1424544
• Molar Refractivity: 112.7784 cm^3
• Polarizability: 38.789276 Å^3
• Polar Surface Area: 68.62 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: 1.52
• LOG S: -3.99
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4