1-(2-{1-[(4-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}ethyl)-1H-pyrazole

• ChemBase ID: 822792
• Molecular Formular: C17H17ClN6
• Molecular Mass: 340.81008
• Monoisotopic Mass: 340.12032225
• SMILES: c12c(c(nn1Cc1ccc(Cl)cc1)C)[nH]c(n2)CCn1nccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nc(c2c1nc([nH]2)CCn1cccn1)C
• InChI: InChI=1S/C17H17ClN6/c1-12-16-17(21-15(20-16)7-10-23-9-2-8-19-23)24(22-12)11-13-3-5-14(18)6-4-13/h2-6,8-9H,7,10-11H2,1H3,(H,20,21)
• InChIKey: LYKZXQKUWFBBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(4-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}ethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-{1-[(4-chlorophenyl)methyl]-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}ethyl)pyrazole
• Synonyms: 1-(4-chlorobenzyl)-3-methyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.07627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.441046
• LogD (pH = 7.4): 2.6170745
• Log P: 2.6207771
• Molar Refractivity: 115.6253 cm^3
• Polarizability: 35.694824 Å^3
• Polar Surface Area: 64.32 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.38
• Polar Surface Area: 64.32 Å^2