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

• ChemBase ID: 575701
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1scnc1)CC=C
• InChI: InChI=1S/C16H18N4O3S/c1-3-6-20-12-5-7-19(15(21)13-8-17-10-24-13)9-11(12)14(18-20)16(22)23-4-2/h3,8,10H,1,4-7,9H2,2H3
• InChIKey: NKGVQFUDNKPSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(prop-2-en-1-yl)-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(prop-2-en-1-yl)-5-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-allyl-5-(1,3-thiazol-5-ylcarbonyl)-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): 1.2233722
• LogD (pH = 7.4): 1.2233768
• Log P: 1.2233769
• Molar Refractivity: 102.3004 cm^3
• Polarizability: 33.80472 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.59
• LOG S: -3.96
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4