4-{5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}-1-methylpiperidine

• ChemBase ID: 440633
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N5O2/c1-13(9-14-3-4-17-18(10-14)27-12-26-17)19-22-16-11-21-25(20(16)23-19)15-5-7-24(2)8-6-15/h3-4,10-11,13,15H,5-9,12H2,1-2H3,(H,22,23)
• InChIKey: PKVUGFFMDAIDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}-1-methylpiperidine
• Synonyms: 5-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-(1-methyl-4-piperidinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.263375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0764397
• LogD (pH = 7.4): 0.7015738
• Log P: 2.0857577
• Molar Refractivity: 113.6301 cm^3
• Polarizability: 39.979053 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -3.0
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4