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

• ChemBase ID: 625955
• Molecular Formular: C21H24N6O3S
• Molecular Mass: 440.51866
• Monoisotopic Mass: 440.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1snnc1C)CC
• InChI: InChI=1S/C21H24N6O3S/c1-4-27-17-9-10-26(21(29)19-13(2)23-25-31-19)12-16(17)18(24-27)20(28)22-11-14-5-7-15(30-3)8-6-14/h5-8H,4,9-12H2,1-3H3,(H,22,28)
• InChIKey: NKCJYBKRXBPVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9902525
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3910824
• LogD (pH = 7.4): 1.3910831
• Log P: 1.3910832
• Molar Refractivity: 129.8444 cm^3
• Polarizability: 43.557568 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -5.29
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4