3-cyclopropyl-5-(2-ethylhexyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 761508
• Molecular Formular: C17H29N3
• Molecular Mass: 275.43226
• Monoisotopic Mass: 275.23614794
• SMILES: c12c(n[nH]c1CCN(C2)CC(CC)CCCC)C1CC1
• Canonical SMILES: CCCCC(CN1CCc2c(C1)c(n[nH]2)C1CC1)CC
• InChI: InChI=1S/C17H29N3/c1-3-5-6-13(4-2)11-20-10-9-16-15(12-20)17(19-18-16)14-7-8-14/h13-14H,3-12H2,1-2H3,(H,18,19)
• InChIKey: AGWVLOOTXYONRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(2-ethylhexyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-cyclopropyl-5-(2-ethylhexyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-cyclopropyl-5-(2-ethylhexyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0678238
• LogD (pH = 7.4): 2.830397
• Log P: 3.883759
• Molar Refractivity: 85.7245 cm^3
• Polarizability: 32.836735 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.2
• LOG S: -3.79
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7