{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine

• ChemBase ID: 771102
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(c2c(CN(C(c3occc3)C)C)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: CN(C(c1ccco1)C)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-13(16-8-5-9-23-16)22(2)12-15-11-20-21-19(15)18-10-14-6-3-4-7-17(14)24-18/h3-11,13H,12H2,1-2H3,(H,20,21)
• InChIKey: APLRFTBOKJCZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1-(2-furyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6210575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9078057
• LogD (pH = 7.4): 2.6818771
• Log P: 3.5323217
• Molar Refractivity: 93.1932 cm^3
• Polarizability: 37.871647 Å^3
• Polar Surface Area: 58.2 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: 3.96
• LOG S: -3.92
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5