5-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-methyl-1,3-thiazole

• ChemBase ID: 647845
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: c12nc(c3sc(nc3)C)[nH]c1cnn2CC1CC1
• Canonical SMILES: Cc1ncc(s1)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C12H13N5S/c1-7-13-5-10(18-7)11-15-9-4-14-17(12(9)16-11)6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
• InChIKey: AGCLEWZJHHMZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-methyl-1,3-thiazole
• IUPAC Traditional name: 5-[1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-2-methyl-1,3-thiazole
• Synonyms: 1-(cyclopropylmethyl)-5-(2-methyl-1,3-thiazol-5-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.320864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2765832
• LogD (pH = 7.4): 1.2393478
• Log P: 1.2822881
• Molar Refractivity: 90.5508 cm^3
• Polarizability: 27.172699 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.29
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3