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

• ChemBase ID: 477493
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C13H14N4S/c1-8-4-5-18-11(8)12-15-10-6-14-17(13(10)16-12)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)
• InChIKey: DDSKKYCRWDVKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.612687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7865613
• LogD (pH = 7.4): 2.7716181
• Log P: 2.7942939
• Molar Refractivity: 93.0487 cm^3
• Polarizability: 28.032537 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.14
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3