(2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 580866
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: n1(c(c(cn1)C(NCc1cc2c(OCC2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H22FN3O/c1-14(23-12-16-6-7-21-17(10-16)8-9-26-21)20-13-24-25(15(20)2)19-5-3-4-18(22)11-19/h3-7,10-11,13-14,23H,8-9,12H2,1-2H3
• InChIKey: GMLFBBRQACFALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: (2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• Synonyms: (2,3-dihydro-1-benzofuran-5-ylmethyl){1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1334783
• LogD (pH = 7.4): 2.784213
• Log P: 3.9829419
• Molar Refractivity: 101.838 cm^3
• Polarizability: 39.00947 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.28
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5