1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 423899
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(ncn1)Cc1cc(c(c(c1)OC)OC)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)Cc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-25-18-8-14(9-19(26-2)21(18)27-3)10-20-22-13-23-24(20)17-11-15-6-4-5-7-16(15)12-17/h4-9,13,17H,10-12H2,1-3H3
• InChIKey: YALXGLKLJAHIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-5-(3,4,5-trimethoxybenzyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3113909
• LogD (pH = 7.4): 3.311762
• Log P: 3.3117669
• Molar Refractivity: 115.0351 cm^3
• Polarizability: 39.317627 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -4.36
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6