4-(3-methyl-1-benzofuran-2-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole

• ChemBase ID: 779797
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2oc3c(c2C)cccc3)nnn(c1)Cc1cn(nc1)C(C)C
• Canonical SMILES: Cc1c(oc2c1cccc2)c1nnn(c1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H19N5O/c1-12(2)23-10-14(8-19-23)9-22-11-16(20-21-22)18-13(3)15-6-4-5-7-17(15)24-18/h4-8,10-12H,9H2,1-3H3
• InChIKey: LZLLKBRDQIRINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-benzofuran-2-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(1-isopropylpyrazol-4-yl)methyl]-4-(3-methyl-1-benzofuran-2-yl)-1,2,3-triazole
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-1-benzofuran-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5714965
• LogD (pH = 7.4): 3.5715668
• Log P: 3.5715678
• Molar Refractivity: 114.5258 cm^3
• Polarizability: 36.994164 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.14
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4