1-methyl-4-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine

• ChemBase ID: 423519
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1sc(cc1)C1OCCC1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H23N5OS/c1-22-8-6-12(7-9-22)23-18-13(11-19-23)20-17(21-18)16-5-4-15(25-16)14-3-2-10-24-14/h4-5,11-12,14H,2-3,6-10H2,1H3,(H,20,21)
• InChIKey: LFAIRISHQSAKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• IUPAC Traditional name: 1-methyl-4-{5-[5-(oxolan-2-yl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• Synonyms: 1-(1-methyl-4-piperidinyl)-5-[5-(tetrahydro-2-furanyl)-2-thienyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.388513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1953454
• LogD (pH = 7.4): 0.3866661
• Log P: 1.2435323
• Molar Refractivity: 120.079 cm^3
• Polarizability: 38.818348 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: 2.4
• LOG S: -2.85
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3