3-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-4-chloro-1-methyl-1H-pyrazole

• ChemBase ID: 649189
• Molecular Formular: C15H13ClN6
• Molecular Mass: 312.75692
• Monoisotopic Mass: 312.08902213
• SMILES: c12nc(c3c(cn(n3)C)Cl)[nH]c1cnn2Cc1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1[nH]c2c(n1)n(nc2)Cc1ccccc1)Cl
• InChI: InChI=1S/C15H13ClN6/c1-21-9-11(16)13(20-21)14-18-12-7-17-22(15(12)19-14)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19)
• InChIKey: CDHHTWFWKQDJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-4-chloro-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-{1-benzyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-4-chloro-1-methylpyrazole
• Synonyms: 1-benzyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7335644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8618562
• LogD (pH = 7.4): 2.723853
• Log P: 2.8653753
• Molar Refractivity: 117.1244 cm^3
• Polarizability: 32.902126 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.31
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3