N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 419853
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c1(c2c(c[nH]n2)CNC2c3c(CCC2)cccc3)oc2c(c1)cccc2
• Canonical SMILES: [nH]1cc(c(n1)c1cc2c(o1)cccc2)CNC1CCCc2c1cccc2
• InChI: InChI=1S/C22H21N3O/c1-3-9-18-15(6-1)8-5-10-19(18)23-13-17-14-24-25-22(17)21-12-16-7-2-4-11-20(16)26-21/h1-4,6-7,9,11-12,14,19,23H,5,8,10,13H2,(H,24,25)
• InChIKey: GFAOUXAHKGXTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.548554
• LogD (pH = 7.4): 2.8684156
• Log P: 4.661245
• Molar Refractivity: 103.2706 cm^3
• Polarizability: 42.118816 Å^3
• Polar Surface Area: 53.85 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: 4.31
• LOG S: -4.4
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 4