methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 358448
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc2c1cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C21H23N5/c1-25(11-10-16-12-23-26(2)14-16)15-18-13-22-24-21(18)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12-14H,10-11,15H2,1-2H3,(H,22,24)
• InChIKey: DHZJHXYFQZCZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amine
• Synonyms: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4373967
• LogD (pH = 7.4): 1.9850826
• Log P: 3.6823733
• Molar Refractivity: 117.7735 cm^3
• Polarizability: 42.69473 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.97
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6