2-[1-methyl-3-(pyridin-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 454239
• Molecular Formular: C20H17N7
• Molecular Mass: 355.39588
• Monoisotopic Mass: 355.15454358
• SMILES: c12c(nc(c3nc4c(n3CC=C)cccc4)[nH]2)n(nc1c1cnccc1)C
• Canonical SMILES: C=CCn1c(nc2c1cccc2)c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C20H17N7/c1-3-11-27-15-9-5-4-8-14(15)22-20(27)18-23-17-16(13-7-6-10-21-12-13)25-26(2)19(17)24-18/h3-10,12H,1,11H2,2H3,(H,23,24)
• InChIKey: ZQTIXSKJJBZQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-3-(pyridin-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-methyl-3-(pyridin-3-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)-1,3-benzodiazole
• Synonyms: 1-allyl-2-[1-methyl-3-(3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4339147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1329653
• LogD (pH = 7.4): 2.919147
• Log P: 3.1572795
• Molar Refractivity: 134.7182 cm^3
• Polarizability: 41.875263 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: 3.61
• LOG S: -5.98
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4