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

• ChemBase ID: 348135
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)c1ccccc1
• Canonical SMILES: COc1cc(Cl)c(cc1OC)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H23ClN4O2/c1-27-18-12-16(17(22)13-19(18)28-2)14-25-9-8-20-23-24-21(26(20)11-10-25)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: QBOXXYZSSJFMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2-chloro-4,5-dimethoxybenzyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0134999
• LogD (pH = 7.4): 2.730866
• Log P: 3.2359967
• Molar Refractivity: 122.1712 cm^3
• Polarizability: 42.868767 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.13
• LOG S: -3.58
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3