1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase ID: 679372
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: n1c(nn(c1CC(c1cc(c(cc1)OC)OC)N)CC)Cn1ncnc1
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1nc(nn1CC)Cn1cncn1)N
• InChI: InChI=1S/C17H23N7O2/c1-4-24-17(21-16(22-24)9-23-11-19-10-20-23)8-13(18)12-5-6-14(25-2)15(7-12)26-3/h5-7,10-11,13H,4,8-9,18H2,1-3H3
• InChIKey: IDQFQTSETLYCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
• Synonyms: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4431238
• LogD (pH = 7.4): -1.2936255
• Log P: 0.6896803
• Molar Refractivity: 120.7939 cm^3
• Polarizability: 36.928417 Å^3
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.24
• LOG S: -2.31
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 8