ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 552878
• Molecular Formular: C22H25N5O4S
• Molecular Mass: 455.53
• Monoisotopic Mass: 455.16272531
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1snnc1C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H25N5O4S/c1-4-31-22(29)19-17-13-26(21(28)20-14(2)23-25-32-20)11-10-18(17)27(24-19)12-9-15-5-7-16(30-3)8-6-15/h5-8H,4,9-13H2,1-3H3
• InChIKey: YUGFTUOPHAYXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4089048
• LogD (pH = 7.4): 2.408905
• Log P: 2.408905
• Molar Refractivity: 132.6496 cm^3
• Polarizability: 45.077415 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.55
• LOG S: -5.16
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 5