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

• ChemBase ID: 539378
• Molecular Formular: C22H24ClN5O
• Molecular Mass: 409.91186
• Monoisotopic Mass: 409.16693809
• SMILES: n12c(nnc1CCN(Cc1c(Cl)cccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5O/c23-19-9-5-4-8-18(19)16-27-11-10-20-25-26-21(28(20)13-12-27)15-24-22(29)14-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,24,29)
• InChIKey: MDMLMYUKLGRIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.925121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.017054837
• LogD (pH = 7.4): 1.7374464
• Log P: 2.3786902
• Molar Refractivity: 116.1093 cm^3
• Polarizability: 43.892918 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -4.01
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6