1-butyl-5-(cyclohex-3-en-1-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 637472
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: c12c([nH]c(n1)C1CC=CCC1)c(nn2CCCC)C
• Canonical SMILES: CCCCn1nc(c2c1nc([nH]2)C1CCC=CC1)C
• InChI: InChI=1S/C15H22N4/c1-3-4-10-19-15-13(11(2)18-19)16-14(17-15)12-8-6-5-7-9-12/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17)
• InChIKey: FYYCEEPEYSNBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-(cyclohex-3-en-1-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-butyl-5-(cyclohex-3-en-1-yl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-butyl-5-(3-cyclohexen-1-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.052494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.848783
• LogD (pH = 7.4): 3.0245473
• Log P: 3.0282915
• Molar Refractivity: 89.2986 cm^3
• Polarizability: 29.838646 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.18
• LOG S: -4.66
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4