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

• ChemBase ID: 459486
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1cc(C(F)(F)F)ccc1)CCCC2
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)13-5-3-4-12(10-13)11-22-17(25)9-8-16-14-6-1-2-7-15(14)23-24-16/h3-5,10H,1-2,6-9,11H2,(H,22,25)(H,23,24)
• InChIKey: UGJRKPJSLMDKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.89465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4688714
• LogD (pH = 7.4): 3.469063
• Log P: 3.4690657
• Molar Refractivity: 90.0491 cm^3
• Polarizability: 32.85019 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.22
• LOG S: -4.51
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6