4-({[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol

• ChemBase ID: 681442
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1)CCC(O)(C)C
• InChI: InChI=1S/C25H29N3O2/c1-25(2,29)13-14-27(3)17-21-18-28(16-19-9-5-4-6-10-19)26-24(21)23-15-20-11-7-8-12-22(20)30-23/h4-12,15,18,29H,13-14,16-17H2,1-3H3
• InChIKey: JTPCTMXTJRAEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-({[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• Synonyms: 4-[{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.145252
• LogD (pH = 7.4): 2.8128362
• Log P: 4.2461853
• Molar Refractivity: 131.8142 cm^3
• Polarizability: 48.963608 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -4.72
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 8