1-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 675598
• Molecular Formular: C22H21F2N3O
• Molecular Mass: 381.4184464
• Monoisotopic Mass: 381.16526875
• SMILES: n1(c2c(cn1)C(NCc1cc3c(OCC3)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H21F2N3O/c23-16-9-17(24)11-18(10-16)27-21-3-1-2-20(19(21)13-26-27)25-12-14-4-5-22-15(8-14)6-7-28-22/h4-5,8-11,13,20,25H,1-3,6-7,12H2
• InChIKey: XNPHZDNBXNGEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3541268
• LogD (pH = 7.4): 2.966495
• Log P: 4.262394
• Molar Refractivity: 104.6992 cm^3
• Polarizability: 39.78559 Å^3
• Polar Surface Area: 39.08 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: 4.07
• LOG S: -5.51
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4