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

• ChemBase ID: 579058
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H25N5O/c1-28(18-24-26-12-13-29(24)2)16-21-17-30(15-19-8-4-3-5-9-19)27-25(21)23-14-20-10-6-7-11-22(20)31-23/h3-14,17H,15-16,18H2,1-2H3
• InChIKey: QSJWJYSQFKCJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9112897
• LogD (pH = 7.4): 3.9939106
• Log P: 4.0820217
• Molar Refractivity: 133.3906 cm^3
• Polarizability: 49.134228 Å^3
• Polar Surface Area: 52.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.04
• LOG S: -4.99
• Polar Surface Area: 52.02 Å^2
• Rotatable Bonds: 7