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

• ChemBase ID: 521573
• Molecular Formular: C21H24N4O3S2
• Molecular Mass: 444.57026
• Monoisotopic Mass: 444.12898265
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)c1sccc1)C2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)c1cccs1)CC(C)C
• InChI: InChI=1S/C21H24N4O3S2/c1-4-28-21(27)18-14-11-24(8-7-16(14)25(23-18)10-13(2)3)20(26)15-12-30-19(22-15)17-6-5-9-29-17/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3
• InChIKey: SEDUWDPRJNTXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methylpropyl)-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methylpropyl)-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-isobutyl-5-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-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): 3.7917593
• LogD (pH = 7.4): 3.7917595
• Log P: 3.7917595
• Molar Refractivity: 138.7173 cm^3
• Polarizability: 44.72493 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.26
• LOG S: -5.69
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4