4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase ID: 419648
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c12nc(c3nc(oc3C)c3sccc3)[nH]c2cnn1C(C1CC1)C
• Canonical SMILES: Cc1oc(nc1c1[nH]c2c(n1)n(nc2)C(C1CC1)C)c1cccs1
• InChI: InChI=1S/C17H17N5OS/c1-9(11-5-6-11)22-16-12(8-18-22)19-15(21-16)14-10(2)23-17(20-14)13-4-3-7-24-13/h3-4,7-9,11H,5-6H2,1-2H3,(H,19,21)
• InChIKey: GJPLJTSPHDWCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-[1-(1-cyclopropylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• Synonyms: 1-(1-cyclopropylethyl)-5-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.897711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.246273
• LogD (pH = 7.4): 3.1462114
• Log P: 3.2495208
• Molar Refractivity: 123.015 cm^3
• Polarizability: 36.167698 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.03
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4