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

• ChemBase ID: 321372
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(c2c(c[nH]n2)CN(Cc2cocc2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)Cc1cocc1
• InChI: InChI=1S/C18H17N3O2/c1-21(10-13-6-7-22-12-13)11-15-9-19-20-18(15)17-8-14-4-2-3-5-16(14)23-17/h2-9,12H,10-11H2,1H3,(H,19,20)
• InChIKey: OZWYRFSKVAXZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8261407
• LogD (pH = 7.4): 2.576046
• Log P: 3.1957455
• Molar Refractivity: 88.8969 cm^3
• Polarizability: 36.024773 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: 3.62
• LOG S: -3.52
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5