3-{1-butyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine

• ChemBase ID: 315456
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: c12nc([nH]c1cnn2CCCC)c1cnccc1
• Canonical SMILES: CCCCn1ncc2c1nc([nH]2)c1cccnc1
• InChI: InChI=1S/C13H15N5/c1-2-3-7-18-13-11(9-15-18)16-12(17-13)10-5-4-6-14-8-10/h4-6,8-9H,2-3,7H2,1H3,(H,16,17)
• InChIKey: LXEDYSNGCMDRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-butyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
• IUPAC Traditional name: 3-{1-butyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
• Synonyms: 1-butyl-5-(3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.056633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7970475
• LogD (pH = 7.4): 1.8206547
• Log P: 1.8293737
• Molar Refractivity: 90.8923 cm^3
• Polarizability: 27.452082 Å^3
• Polar Surface Area: 59.39 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: -3.24
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4