[(5-chloro-2-methoxyphenyl)methyl](ethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine

• ChemBase ID: 737422
• Molecular Formular: C15H21ClN4O
• Molecular Mass: 308.80644
• Monoisotopic Mass: 308.14038899
• SMILES: c1(ncnn1CC)CN(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(Cc1ncnn1CC)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C15H21ClN4O/c1-4-19(10-15-17-11-18-20(15)5-2)9-12-8-13(16)6-7-14(12)21-3/h6-8,11H,4-5,9-10H2,1-3H3
• InChIKey: VNWOJXPCJBDJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine
• IUPAC Traditional name: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(2-ethyl-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: (5-chloro-2-methoxybenzyl)ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.21879
• LogD (pH = 7.4): 2.6055794
• Log P: 2.613612
• Molar Refractivity: 97.383 cm^3
• Polarizability: 32.72089 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -3.16
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7