N-(1-benzofuran-2-ylmethyl)-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 498200
• Molecular Formular: C22H20FN3O
• Molecular Mass: 361.4121032
• Monoisotopic Mass: 361.1590405
• SMILES: n1(c2c(cn1)C(NCc1oc3c(c1)cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H20FN3O/c23-18-7-2-3-9-21(18)26-20-10-5-8-19(17(20)14-25-26)24-13-16-12-15-6-1-4-11-22(15)27-16/h1-4,6-7,9,11-12,14,19,24H,5,8,10,13H2
• InChIKey: ARIBKSYBEYREGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzofuran-2-ylmethyl)-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(1-benzofuran-2-ylmethyl)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(1-benzofuran-2-ylmethyl)-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9624208
• LogD (pH = 7.4): 3.6885884
• Log P: 4.3165994
• Molar Refractivity: 103.4286 cm^3
• Polarizability: 40.967316 Å^3
• Polar Surface Area: 42.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -5.27
• Polar Surface Area: 42.99 Å^2
• Rotatable Bonds: 4