5-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 574464
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c12c([nH]c(n1)c1c(cc3c(c1)OCO3)Cl)c(nn2C1CCCC1)C
• Canonical SMILES: Clc1cc2OCOc2cc1c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C17H17ClN4O2/c1-9-15-17(22(21-9)10-4-2-3-5-10)20-16(19-15)11-6-13-14(7-12(11)18)24-8-23-13/h6-7,10H,2-5,8H2,1H3,(H,19,20)
• InChIKey: MKPGDKSPCSZHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.937436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4179115
• LogD (pH = 7.4): 3.4253802
• Log P: 3.4364974
• Molar Refractivity: 110.752 cm^3
• Polarizability: 35.57147 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -5.46
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2