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

• ChemBase ID: 430369
• Molecular Formular: C28H29N5O
• Molecular Mass: 451.56276
• Monoisotopic Mass: 451.23721057
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29N5O/c34-28(24-14-8-3-9-15-24)29-20-27-31-30-26-16-17-32(18-19-33(26)27)21-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,29,34)
• InChIKey: ZBAPKZHGFWJAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2826367
• LogD (pH = 7.4): 1.7564812
• Log P: 3.5819182
• Molar Refractivity: 136.5747 cm^3
• Polarizability: 51.34046 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -5.91
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7