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

• ChemBase ID: 491035
• Molecular Formular: C29H32N6O
• Molecular Mass: 480.60398
• Monoisotopic Mass: 480.26375967
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C29H32N6O/c1-33(25-10-6-3-7-11-25)26-14-12-24(13-15-26)22-34-17-16-27-31-32-28(35(27)19-18-34)21-30-29(36)20-23-8-4-2-5-9-23/h2-15H,16-22H2,1H3,(H,30,36)
• InChIKey: NBZLZXKHZPHPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-({4-[methyl(phenyl)amino]phenyl}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-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide
• Synonyms: N-[(7-{4-[methyl(phenyl)amino]benzyl}-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: 13.382034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91875505
• LogD (pH = 7.4): 2.6882992
• Log P: 3.4382474
• Molar Refractivity: 144.6874 cm^3
• Polarizability: 54.6107 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -6.05
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8