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

• ChemBase ID: 500815
• Molecular Formular: C26H27N5
• Molecular Mass: 409.52608
• Monoisotopic Mass: 409.22664589
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)c1ccccc1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C26H27N5/c1-29(23-10-6-3-7-11-23)24-14-12-21(13-15-24)20-30-17-16-25-27-28-26(31(25)19-18-30)22-8-4-2-5-9-22/h2-15H,16-20H2,1H3
• InChIKey: XYAYSEJMLGKFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0961993
• LogD (pH = 7.4): 3.8655932
• Log P: 4.6108966
• Molar Refractivity: 137.8229 cm^3
• Polarizability: 48.606876 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -5.8
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5