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

• ChemBase ID: 493847
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c2c(c[nH]n2)CNC(Cn2cncc2)C(C)(C)C)oc2c(c1)cccc2
• Canonical SMILES: CC(C(Cn1cncc1)NCc1c[nH]nc1c1cc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C21H25N5O/c1-21(2,3)19(13-26-9-8-22-14-26)23-11-16-12-24-25-20(16)18-10-15-6-4-5-7-17(15)27-18/h4-10,12,14,19,23H,11,13H2,1-3H3,(H,24,25)
• InChIKey: KLBABEDQADAVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05709432
• LogD (pH = 7.4): 1.5457056
• Log P: 3.5369768
• Molar Refractivity: 106.2292 cm^3
• Polarizability: 43.27938 Å^3
• Polar Surface Area: 71.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -2.79
• Polar Surface Area: 71.67 Å^2
• Rotatable Bonds: 7