3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

• ChemBase ID: 771003
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H25N3O2/c1-14(2)13-25-16-7-5-6-15(12-16)20(24)21-11-10-19-17-8-3-4-9-18(17)22-23-19/h5-7,12H,1,3-4,8-11,13H2,2H3,(H,21,24)(H,22,23)
• InChIKey: TWIBDZNKACEIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5766945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1984093
• LogD (pH = 7.4): 3.199279
• Log P: 3.19929
• Molar Refractivity: 100.0423 cm^3
• Polarizability: 37.52202 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.5
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7