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

• ChemBase ID: 642749
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-27-20-9-5-8-19(16-20)17-25-13-12-22-24-23-21(26(22)15-14-25)11-10-18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3
• InChIKey: MIIKBZFPWMVJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7215003
• LogD (pH = 7.4): 2.4844553
• Log P: 3.1668262
• Molar Refractivity: 109.5652 cm^3
• Polarizability: 41.349323 Å^3
• Polar Surface Area: 43.18 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: 2.73
• LOG S: -4.07
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5