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

• ChemBase ID: 574256
• Molecular Formular: C18H25ClN4
• Molecular Mass: 332.8709
• Monoisotopic Mass: 332.1767745
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)CC1CCCN1C
• InChI: InChI=1S/C18H25ClN4/c1-21(13-17-8-5-9-22(17)2)11-15-12-23(3)20-18(15)14-6-4-7-16(19)10-14/h4,6-7,10,12,17H,5,8-9,11,13H2,1-3H3
• InChIKey: PSPSFHOYFSYHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33066255
• LogD (pH = 7.4): 1.174292
• Log P: 3.4638321
• Molar Refractivity: 108.3034 cm^3
• Polarizability: 38.78569 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -1.98
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5