methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 742090
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(n(cnn1)C(C)C)CN(C/C(=C/c1ccccc1)/C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H24N4/c1-14(2)21-13-18-19-17(21)12-20(4)11-15(3)10-16-8-6-5-7-9-16/h5-10,13-14H,11-12H2,1-4H3/b15-10+
• InChIKey: RBJOLZJCGIWUPK-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amine
• Synonyms: (2E)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-3-phenylprop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4119455
• LogD (pH = 7.4): 2.428176
• Log P: 2.4836965
• Molar Refractivity: 90.376 cm^3
• Polarizability: 33.733013 Å^3
• Polar Surface Area: 33.95 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: 2.21
• LOG S: -2.16
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6