1-ethyl-2-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-1,3-benzodiazole

• ChemBase ID: 850037
• Molecular Formular: C19H17N7
• Molecular Mass: 343.38518
• Monoisotopic Mass: 343.15454358
• SMILES: c12nc(c3nc4c(n3CC)cccc4)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: CCn1c(nc2c1cccc2)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C19H17N7/c1-2-25-16-6-4-3-5-14(16)23-19(25)17-22-15-11-21-26(18(15)24-17)12-13-7-9-20-10-8-13/h3-11H,2,12H2,1H3,(H,22,24)
• InChIKey: DPHZXRGEEYETOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-[1-(pyridin-4-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-benzodiazole
• Synonyms: 1-ethyl-2-[1-(4-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9381332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3105123
• LogD (pH = 7.4): 2.376195
• Log P: 2.474235
• Molar Refractivity: 130.1525 cm^3
• Polarizability: 38.77382 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.08
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4