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

• ChemBase ID: 340741
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: Oc1ccccc1CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c26-19-9-5-4-8-18(19)16-24-13-12-21-23-22-20(25(21)15-14-24)11-10-17-6-2-1-3-7-17/h1-9,26H,10-16H2
• InChIKey: WOBRPGFQIILEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• IUPAC Traditional name: 2-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• Synonyms: 2-{[3-(2-phenylethyl)-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: 8.210203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05225132
• LogD (pH = 7.4): 1.5875884
• Log P: 2.253711
• Molar Refractivity: 105.0829 cm^3
• Polarizability: 39.432632 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -4.03
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5