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

• ChemBase ID: 703207
• Molecular Formular: C18H20ClN5
• Molecular Mass: 341.8379
• Monoisotopic Mass: 341.14072335
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cn(nc1)c1c(Cl)cccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN5/c1-2-16-14-12-23(8-7-17(14)22-21-16)10-13-9-20-24(11-13)18-6-4-3-5-15(18)19/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,21,22)
• InChIKey: CNUSVIKSBOWCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1203762
• LogD (pH = 7.4): 2.7915192
• Log P: 3.196257
• Molar Refractivity: 98.5831 cm^3
• Polarizability: 37.36294 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -3.81
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4