2,6-dimethoxy-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol

• ChemBase ID: 405637
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)c2ccccc2)cc(c1O)OC
• InChI: InChI=1S/C21H24N4O3/c1-27-17-12-15(13-18(28-2)20(17)26)14-24-9-8-19-22-23-21(25(19)11-10-24)16-6-4-3-5-7-16/h3-7,12-13,26H,8-11,14H2,1-2H3
• InChIKey: LWHQHACCCCKSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• IUPAC Traditional name: 2,6-dimethoxy-4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• Synonyms: 2,6-dimethoxy-4-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: 1.66
• LOG S: -3.32
• Polar Surface Area: 72.64 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.336632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.061992113
• LogD (pH = 7.4): 1.7851985
• Log P: 2.134182
• Molar Refractivity: 119.3473 cm^3
• Polarizability: 41.60899 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5