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

• ChemBase ID: 689718
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1c(onc1CNC(=O)CCc1c2c(n[nH]1)CCCC2)c1sccc1
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H19N5O2S/c23-16(8-7-13-11-4-1-2-5-12(11)20-21-13)18-10-15-19-17(24-22-15)14-6-3-9-25-14/h3,6,9H,1-2,4-5,7-8,10H2,(H,18,23)(H,20,21)
• InChIKey: XITPMLORMVETHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.81981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5260718
• LogD (pH = 7.4): 2.5269449
• Log P: 2.5269575
• Molar Refractivity: 106.1937 cm^3
• Polarizability: 35.905045 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -3.57
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6