1-[(2,4-dimethyl-5-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 846454
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: c12nc([nH]c1cnn2CCC)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C18H21N7/c1-4-5-25-18-16(8-20-25)22-17(23-18)15-7-14(12(2)6-13(15)3)9-24-11-19-10-21-24/h6-8,10-11H,4-5,9H2,1-3H3,(H,22,23)
• InChIKey: STSMWSRJRKJCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethyl-5-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(2,4-dimethyl-5-{1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1,2,4-triazole
• Synonyms: 5-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1-propyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.061486
• LogD (pH = 7.4): 3.0905478
• Log P: 3.0951338
• Molar Refractivity: 131.2207 cm^3
• Polarizability: 37.301743 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -4.71
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5