5-[2-(3-ethoxyphenoxy)ethyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 559837
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c12c(n[nH]c1CCN(C2)CCOc1cc(OCC)ccc1)C(C)C
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-23-15-6-5-7-16(12-15)24-11-10-22-9-8-18-17(13-22)19(14(2)3)21-20-18/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,20,21)
• InChIKey: SNAQYAPDKSFTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-ethoxyphenoxy)ethyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[2-(3-ethoxyphenoxy)ethyl]-3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-[2-(3-ethoxyphenoxy)ethyl]-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9599774
• LogD (pH = 7.4): 2.673192
• Log P: 3.1680934
• Molar Refractivity: 97.1425 cm^3
• Polarizability: 37.132137 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -3.79
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7