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

• ChemBase ID: 592234
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)O)OCC)CC2)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-19-14-16(8-9-18(19)26)15-24-11-10-20-22-23-21(25(20)13-12-24)17-6-4-3-5-7-17/h3-9,14,26H,2,10-13,15H2,1H3
• InChIKey: FAQKQIVFLSXOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

JChem

• Acid pKa: 9.920505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48111266
• LogD (pH = 7.4): 2.228618
• Log P: 2.842866
• Molar Refractivity: 117.6327 cm^3
• Polarizability: 40.935387 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -4.02
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3