[1-(3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine

• ChemBase ID: 597949
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: n1nc(cn1Cc1cn(nc1)CC)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CCn1ncc(c1)Cn1nnc(c1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C18H24N6/c1-5-23-11-15(10-19-23)12-24-13-18(20-21-24)17-8-6-7-16(9-17)14(2)22(3)4/h6-11,13-14H,5,12H2,1-4H3
• InChIKey: MLTFMMRGKVYCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine
• IUPAC Traditional name: [1-(3-{1-[(1-ethylpyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine
• Synonyms: 1-(3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3863708
• LogD (pH = 7.4): 1.0751926
• Log P: 2.9204187
• Molar Refractivity: 119.3087 cm^3
• Polarizability: 37.88753 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -2.04
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6