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

• ChemBase ID: 577349
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: c1(n(ncc1)C1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H20N6O3/c27-19(14-2-3-16-17(12-14)29-13-28-16)24-18-4-9-23-26(18)15-5-10-25(11-6-15)20-21-7-1-8-22-20/h1-4,7-9,12,15H,5-6,10-11,13H2,(H,24,27)
• InChIKey: UAAWNGVHJSZLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.876401
• LogD (pH = 7.4): 1.8786871
• Log P: 1.8787172
• Molar Refractivity: 118.075 cm^3
• Polarizability: 39.605087 Å^3
• Polar Surface Area: 94.4 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: 2.0
• LOG S: -3.77
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4