ethyl 1-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 392344
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(ncs1)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3S/c1-3-30-23(29)22-18-14-26(21(28)10-9-20-16(2)24-15-31-20)12-11-19(18)27(25-22)13-17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: MVYXXDFTBNQQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 2.7723708
• LogD (pH = 7.4): 2.7727
• Log P: 2.7727044
• Molar Refractivity: 131.1482 cm^3
• Polarizability: 45.44696 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.31
• LOG S: -5.58
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6