{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase ID: 332021
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1(nc(cc1C)C)c1cc(CN(CCc2cn(nc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1nc(cc1C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N5/c1-15-10-16(2)24(21-15)19-7-5-6-17(11-19)13-22(3)9-8-18-12-20-23(4)14-18/h5-7,10-12,14H,8-9,13H2,1-4H3
• InChIKey: RLBURZRRHRKZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.59511346
• LogD (pH = 7.4): 0.74387896
• Log P: 2.772387
• Molar Refractivity: 110.9746 cm^3
• Polarizability: 37.927803 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -2.98
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6