4-[5-(2-methoxy-3,5-dimethylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine

• ChemBase ID: 569848
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c12nc(c3c(c(cc(c3)C)C)OC)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: COc1c(C)cc(cc1c1nc2c([nH]1)cnn2C1CCN(CC1)C)C
• InChI: InChI=1S/C19H25N5O/c1-12-9-13(2)17(25-4)15(10-12)18-21-16-11-20-24(19(16)22-18)14-5-7-23(3)8-6-14/h9-11,14H,5-8H2,1-4H3,(H,21,22)
• InChIKey: DLUPTPGHEJOCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58510953
• LogD (pH = 7.4): 1.0227747
• Log P: 2.074883
• Molar Refractivity: 121.1723 cm^3
• Polarizability: 38.87956 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.1
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3