5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 835464
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c12nc(c3c(cc(c(c3)Cl)OC)OC)[nH]c1cnn2CC1CC1
• Canonical SMILES: COc1cc(OC)c(cc1c1[nH]c2c(n1)n(nc2)CC1CC1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-22-13-6-14(23-2)11(17)5-10(13)15-19-12-7-18-21(16(12)20-15)8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: IVVIMQCCZZIWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.031249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7760122
• LogD (pH = 7.4): 2.7834241
• Log P: 2.7924266
• Molar Refractivity: 108.8488 cm^3
• Polarizability: 34.54085 Å^3
• Polar Surface Area: 64.96 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: 3.52
• LOG S: -4.63
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5