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

• ChemBase ID: 413252
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c1(c2c(c[nH]n2)CNCCn2ccc3c2cccc3)oc2c(c1)cccc2
• Canonical SMILES: N(Cc1c[nH]nc1c1cc2c(o1)cccc2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H20N4O/c1-3-7-19-16(5-1)9-11-26(19)12-10-23-14-18-15-24-25-22(18)21-13-17-6-2-4-8-20(17)27-21/h1-9,11,13,15,23H,10,12,14H2,(H,24,25)
• InChIKey: LCGVSMXXJDNJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[2-(1H-indol-1-yl)ethyl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[2-(indol-1-yl)ethyl]amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-2-(1H-indol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.95365524
• LogD (pH = 7.4): 2.2575421
• Log P: 4.072138
• Molar Refractivity: 106.5484 cm^3
• Polarizability: 44.424206 Å^3
• Polar Surface Area: 58.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.72
• LOG S: -4.95
• Polar Surface Area: 58.78 Å^2
• Rotatable Bonds: 6