[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase ID: 481179
• Molecular Formular: C23H25N5
• Molecular Mass: 371.4781
• Monoisotopic Mass: 371.21099583
• SMILES: n1(c(c(cn1)C(NCc1c(cc(n2nccc2)cc1)C)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(ccc1CNC(c1cnn(c1C)c1ccccc1)C)n1cccn1
• InChI: InChI=1S/C23H25N5/c1-17-14-22(27-13-7-12-25-27)11-10-20(17)15-24-18(2)23-16-26-28(19(23)3)21-8-5-4-6-9-21/h4-14,16,18,24H,15H2,1-3H3
• InChIKey: IBSYDUDBUBNKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})amine
• Synonyms: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6264167
• LogD (pH = 7.4): 3.2208872
• Log P: 4.5572624
• Molar Refractivity: 115.2517 cm^3
• Polarizability: 44.729717 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -6.11
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6