{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[2-(1H-1,2,4-triazol-1-yl)propyl]amine

• ChemBase ID: 704353
• Molecular Formular: C17H25ClN4O2
• Molecular Mass: 352.859
• Monoisotopic Mass: 352.16660374
• SMILES: n1(ncnc1)C(CNCc1c(cc(c(c1)OCC)OC(C)C)Cl)C
• Canonical SMILES: CCOc1cc(CNCC(n2ncnc2)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C17H25ClN4O2/c1-5-23-16-6-14(15(18)7-17(16)24-12(2)3)9-19-8-13(4)22-11-20-10-21-22/h6-7,10-13,19H,5,8-9H2,1-4H3
• InChIKey: AUWRAKNEXYAMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[2-(1H-1,2,4-triazol-1-yl)propyl]amine
• IUPAC Traditional name: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][2-(1,2,4-triazol-1-yl)propyl]amine
• Synonyms: (2-chloro-5-ethoxy-4-isopropoxybenzyl)[2-(1H-1,2,4-triazol-1-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29037797
• LogD (pH = 7.4): 2.0158913
• Log P: 2.910124
• Molar Refractivity: 107.5385 cm^3
• Polarizability: 37.100945 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -3.71
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 9