ethyl 5-(prop-2-en-1-yl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 737894
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(nn(c1CCN(C2)CC=C)CCCc1cnccc1)C(=O)OCC
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)OCC
• InChI: InChI=1S/C20H26N4O2/c1-3-11-23-13-9-18-17(15-23)19(20(25)26-4-2)22-24(18)12-6-8-16-7-5-10-21-14-16/h3,5,7,10,14H,1,4,6,8-9,11-13,15H2,2H3
• InChIKey: ZWGFRAUYLJBVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(prop-2-en-1-yl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(prop-2-en-1-yl)-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-allyl-1-[3-(3-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6351305
• LogD (pH = 7.4): 2.5656188
• Log P: 2.5911064
• Molar Refractivity: 114.1779 cm^3
• Polarizability: 38.997253 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -3.95
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7