{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase ID: 478069
• Molecular Formular: C23H20N4O
• Molecular Mass: 368.4311
• Monoisotopic Mass: 368.16371128
• SMILES: c1(c2c(c[nH]n2)CN(Cc2c3c(nccc3)ccc2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H20N4O/c1-27(14-17-7-4-9-20-19(17)8-5-11-24-20)15-18-13-25-26-23(18)22-12-16-6-2-3-10-21(16)28-22/h2-13H,14-15H2,1H3,(H,25,26)
• InChIKey: KFHUBJMDJCYAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-methyl-N-(5-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.31
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.3

JChem

• Molar Refractivity: 110.3048 cm^3
• Polarizability: 45.925022 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.621253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0312331
• LogD (pH = 7.4): 2.644047
• Log P: 4.213155