3-methyl-4-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-propyl-1H-pyrazole

• ChemBase ID: 656594
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: c12nc(c3c(nn(c3)CCC)C)[nH]c1cnn2C(C)C
• Canonical SMILES: CCCn1nc(c(c1)c1[nH]c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C14H20N6/c1-5-6-19-8-11(10(4)18-19)13-16-12-7-15-20(9(2)3)14(12)17-13/h7-9H,5-6H2,1-4H3,(H,16,17)
• InChIKey: ZWMBHWHZLBDSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-propyl-1H-pyrazole
• IUPAC Traditional name: 4-{1-isopropyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-3-methyl-1-propylpyrazole
• Synonyms: 1-isopropyl-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.764177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9238149
• LogD (pH = 7.4): 1.9188621
• Log P: 1.9350907
• Molar Refractivity: 111.1105 cm^3
• Polarizability: 30.520031 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.47
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4