N,N-dimethyl-4-{[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline

• ChemBase ID: 852116
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: n1(c(nc(n1)C)Cc1ccc(N(C)C)cc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)Cc1ccc(cc1)N(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C18H21N5/c1-13-11-17(9-10-19-13)23-18(20-14(2)21-23)12-15-5-7-16(8-6-15)22(3)4/h5-11H,12H2,1-4H3
• InChIKey: YUEFWZBCGAVTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline
• IUPAC Traditional name: N,N-dimethyl-4-{[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}aniline
• Synonyms: N,N-dimethyl-4-{[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4559451
• LogD (pH = 7.4): 2.278708
• Log P: 3.0202174
• Molar Refractivity: 94.244 cm^3
• Polarizability: 35.337757 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -3.74
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4