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

• ChemBase ID: 564775
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OC)CC2)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-26-18-9-8-16(14-19(18)27-2)15-24-11-10-20-22-23-21(25(20)13-12-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: SMQYDLLQUDKCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3,4-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): 0.27097288
• LogD (pH = 7.4): 2.0197315
• Log P: 2.631952
• Molar Refractivity: 117.3664 cm^3
• Polarizability: 41.008224 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: 2.35
• LOG S: -2.94
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3