1-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 317603
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H17N5O2S/c1-21-11-6-3-2-5-10(11)14(19-21)15(22)17-9-13-18-16(23-20-13)12-7-4-8-24-12/h4,7-8H,2-3,5-6,9H2,1H3,(H,17,22)
• InChIKey: QQXHGYHNWWADLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-methyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5232756
• LogD (pH = 7.4): 2.5232787
• Log P: 2.5232787
• Molar Refractivity: 112.8091 cm^3
• Polarizability: 33.801014 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.22
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4