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

• ChemBase ID: 374129
• Molecular Formular: C17H20ClN5
• Molecular Mass: 329.8272
• Monoisotopic Mass: 329.14072335
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H20ClN5/c1-12-8-19-16(20-12)11-22(2)9-14-10-23(3)21-17(14)13-5-4-6-15(18)7-13/h4-8,10H,9,11H2,1-3H3,(H,19,20)
• InChIKey: AITSQKMFHRPYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4942582
• LogD (pH = 7.4): 2.690085
• Log P: 2.7901628
• Molar Refractivity: 104.559 cm^3
• Polarizability: 36.93228 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.65
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5