ethyl 1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 518185
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CCCc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-2-23-17(22)16-14-12-19-9-7-15(14)21(20-16)10-4-6-13-5-3-8-18-11-13/h3,5,8,11,19H,2,4,6-7,9-10,12H2,1H3
• InChIKey: CGSAOJURHCDWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(pyridin-3-yl)propyl]-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(3-pyridin-3-ylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.066135
• LogD (pH = 7.4): 0.92053807
• Log P: 1.4768087
• Molar Refractivity: 99.7205 cm^3
• Polarizability: 33.72039 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: 0.14
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7