[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 317476
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(c2c3c(ccc2)cccc3)n[nH]c1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c[nH]nc1c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N5/c1-4-27-16(3)21(15(2)26-27)14-23-12-18-13-24-25-22(18)20-11-7-9-17-8-5-6-10-19(17)20/h5-11,13,23H,4,12,14H2,1-3H3,(H,24,25)
• InChIKey: ZYDIPEXLVQVJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87244636
• LogD (pH = 7.4): 2.5363936
• Log P: 3.6984036
• Molar Refractivity: 122.2136 cm^3
• Polarizability: 44.452324 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -4.55
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5