3-methyl-1-(2-methylpropyl)-5-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 406478
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: c12c([nH]c(n1)C(CC)CC)c(nn2CC(C)C)C
• Canonical SMILES: CCC(c1[nH]c2c(n1)n(nc2C)CC(C)C)CC
• InChI: InChI=1S/C14H24N4/c1-6-11(7-2)13-15-12-10(5)17-18(8-9(3)4)14(12)16-13/h9,11H,6-8H2,1-5H3,(H,15,16)
• InChIKey: ZCPIDSYSYPKIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylpropyl)-5-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 3-methyl-1-(2-methylpropyl)-5-(pentan-3-yl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(1-ethylpropyl)-1-isobutyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.08908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1380417
• LogD (pH = 7.4): 3.325845
• Log P: 3.3297744
• Molar Refractivity: 85.2538 cm^3
• Polarizability: 28.966457 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.4
• LOG S: -4.77
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 10