3-(2-phenylethyl)-7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 375725
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C24H30N4O3/c1-29-20-15-19(16-21(30-2)24(20)31-3)17-27-12-11-23-26-25-22(28(23)14-13-27)10-9-18-7-5-4-6-8-18/h4-8,15-16H,9-14,17H2,1-3H3
• InChIKey: MHELTVGDTQUWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-(2-phenylethyl)-7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-(2-phenylethyl)-7-(3,4,5-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.58073545
• LogD (pH = 7.4): 2.3113525
• Log P: 2.8514838
• Molar Refractivity: 122.4916 cm^3
• Polarizability: 46.37868 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.11
• LOG S: -4.0
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 5