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

• ChemBase ID: 596486
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscn1)CC
• InChI: InChI=1S/C21H23N5O3S/c1-3-26-18-8-9-25(21(28)17-12-30-13-23-17)11-16(18)19(24-26)20(27)22-10-14-4-6-15(29-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,27)
• InChIKey: YHKHXZHBQFEEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.583178
• LogD (pH = 7.4): 1.5831791
• Log P: 1.5831792
• Molar Refractivity: 126.0072 cm^3
• Polarizability: 42.61157 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -5.33
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4