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

• ChemBase ID: 853187
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)OCC
• InChI: InChI=1S/C21H23N5O2/c1-3-11-26-18-8-12-25(14-16(18)20(24-26)21(27)28-4-2)13-15-6-5-7-17-19(15)23-10-9-22-17/h3,5-7,9-10H,1,4,8,11-14H2,2H3
• InChIKey: HJJDDYOJGQYQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2808226
• LogD (pH = 7.4): 2.3391125
• Log P: 2.4013815
• Molar Refractivity: 118.3712 cm^3
• Polarizability: 42.09535 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.72
• LOG S: -3.81
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5