{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase ID: 765536
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(nc(on1)CN(CCc1c[nH]nc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H23N5O/c1-27(13-12-17-14-23-24-15-17)16-20-25-22(26-28-20)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14-15,21H,12-13,16H2,1H3,(H,23,24)
• InChIKey: WFFZWQSPPINCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• Synonyms: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.709258
• LogD (pH = 7.4): 4.0682044
• Log P: 4.21121
• Molar Refractivity: 111.6146 cm^3
• Polarizability: 41.59256 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -4.16
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8