{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase ID: 863904
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(c2c(c[nH]n2)CN(Cc2n3c(nc2)cccc3)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H19N5O/c1-25(14-17-12-22-20-8-4-5-9-26(17)20)13-16-11-23-24-21(16)19-10-15-6-2-3-7-18(15)27-19/h2-12H,13-14H2,1H3,(H,23,24)
• InChIKey: KKNMYYTXUOETTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3758481
• LogD (pH = 7.4): 2.1882195
• Log P: 2.7618046
• Molar Refractivity: 106.1394 cm^3
• Polarizability: 42.139397 Å^3
• Polar Surface Area: 62.36 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: 3.59
• LOG S: -4.97
• Polar Surface Area: 62.36 Å^2
• Rotatable Bonds: 5