5-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 433279
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H18N6O2S/c1-22-5-4-12-11(9-22)15(20-19-12)16(23)17-8-14-18-13(21-24-14)7-10-3-2-6-25-10/h2-3,6H,4-5,7-9H2,1H3,(H,17,23)(H,19,20)
• InChIKey: LYNRGDKTSWPHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.991505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3884277
• LogD (pH = 7.4): 1.0621417
• Log P: 1.1677006
• Molar Refractivity: 95.9806 cm^3
• Polarizability: 34.721256 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.57
• LOG S: -2.64
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5