N3,N3-diethyl-N1-(1H-indazol-5-yl)piperidine-1,3-dicarboxamide

• ChemBase ID: 696629
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)cn[nH]2)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-22(4-2)17(24)13-6-5-9-23(12-13)18(25)20-15-7-8-16-14(10-15)11-19-21-16/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,19,21)(H,20,25)
• InChIKey: PGUNQBDMXPXBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3,N3-diethyl-N1-(1H-indazol-5-yl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3,N3-diethyl-N1-(1H-indazol-5-yl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~,N~3~-diethyl-N~1~-1H-indazol-5-ylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.113666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2308462
• LogD (pH = 7.4): 1.2308598
• Log P: 1.2308682
• Molar Refractivity: 98.7469 cm^3
• Polarizability: 37.704937 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.69
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4