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

• ChemBase ID: 769724
• Molecular Formular: C20H23N3
• Molecular Mass: 305.41672
• Monoisotopic Mass: 305.18919775
• SMILES: n1(c(c(cn1)C(NCCc1ccccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C20H23N3/c1-16(21-14-13-18-9-5-3-6-10-18)20-15-22-23(17(20)2)19-11-7-4-8-12-19/h3-12,15-16,21H,13-14H2,1-2H3
• InChIKey: HTSQGGRJFWTMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0905819
• LogD (pH = 7.4): 2.2650309
• Log P: 4.2466836
• Molar Refractivity: 96.6038 cm^3
• Polarizability: 37.671993 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -4.92
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6