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

• ChemBase ID: 866138
• Molecular Formular: C23H25N5
• Molecular Mass: 371.4781
• Monoisotopic Mass: 371.21099583
• SMILES: n1(ncc(c1)CCNCc1c(n[nH]c1)c1cc(c(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-17-8-9-20(12-18(17)2)23-21(15-25-27-23)14-24-11-10-19-13-26-28(16-19)22-6-4-3-5-7-22/h3-9,12-13,15-16,24H,10-11,14H2,1-2H3,(H,25,27)
• InChIKey: MBPRRILZKATBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8158042
• LogD (pH = 7.4): 2.8786042
• Log P: 4.99465
• Molar Refractivity: 115.5693 cm^3
• Polarizability: 45.36324 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.28
• LOG S: -5.3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7