2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 405897
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5/c1-2-12-11-9-21(8-7-13(11)20-19-12)10-16-17-14-5-3-4-6-15(14)18-16/h3-6H,2,7-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: PMTDQXBGSVCBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 5-(1H-benzimidazol-2-ylmethyl)-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49446177
• LogD (pH = 7.4): 1.7594445
• Log P: 1.8658185
• Molar Refractivity: 83.6541 cm^3
• Polarizability: 32.749126 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -2.05
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3