2-(3-fluorophenyl)-N-({7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

• ChemBase ID: 439710
• Molecular Formular: C22H24FN5O2
• Molecular Mass: 409.4566632
• Monoisotopic Mass: 409.19140325
• SMILES: n12c(nnc1CCN(Cc1c(O)cccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C22H24FN5O2/c23-18-6-3-4-16(12-18)13-22(30)24-14-21-26-25-20-8-9-27(10-11-28(20)21)15-17-5-1-2-7-19(17)29/h1-7,12,29H,8-11,13-15H2,(H,24,30)
• InChIKey: ZFGXKCUXCDFINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-({7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-({7-[(2-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• Synonyms: 2-(3-fluorophenyl)-N-{[7-(2-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.188041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4095558
• LogD (pH = 7.4): 0.25275084
• Log P: 0.88415766
• Molar Refractivity: 113.5018 cm^3
• Polarizability: 42.308712 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -3.66
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6