(2,3-dihydro-1-benzofuran-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase ID: 725099
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cc2c(OCC2)cc1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H23N3O/c1-11-17(12(2)19-18-11)13(3)20(4)10-14-5-6-16-15(9-14)7-8-21-16/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)
• InChIKey: IWQONYVPAWINEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC Traditional name: (2,3-dihydro-1-benzofuran-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• Synonyms: (2,3-dihydro-1-benzofuran-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.108703084
• LogD (pH = 7.4): 1.6650838
• Log P: 2.5730236
• Molar Refractivity: 86.8335 cm^3
• Polarizability: 32.69586 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -2.53
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4