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

• ChemBase ID: 465703
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1c[nH]c2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C21H22N4O3/c1-3-10-25-18-9-11-24(13-16(18)19(23-25)21(27)28-4-2)20(26)15-12-22-17-8-6-5-7-14(15)17/h3,5-8,12,22H,1,4,9-11,13H2,2H3
• InChIKey: LKXQKRXGESAICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5309064
• LogD (pH = 7.4): 2.5309062
• Log P: 2.5309067
• Molar Refractivity: 118.3944 cm^3
• Polarizability: 41.11959 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -6.02
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4