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

• ChemBase ID: 313396
• Molecular Formular: C24H29ClN4
• Molecular Mass: 408.96686
• Monoisotopic Mass: 408.20807463
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CNCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CNCCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C24H29ClN4/c1-28-18-22(24(27-28)21-8-5-9-23(25)14-21)15-26-12-10-20-11-13-29(17-20)16-19-6-3-2-4-7-19/h2-9,14,18,20,26H,10-13,15-17H2,1H3
• InChIKey: HSOROACMRGDLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8336321
• LogD (pH = 7.4): 0.096978165
• Log P: 4.808455
• Molar Refractivity: 132.6601 cm^3
• Polarizability: 48.412247 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -4.64
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 8