7-{[3-(2-methylphenyl)phenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 314302
• Molecular Formular: C26H26N4
• Molecular Mass: 394.51144
• Monoisotopic Mass: 394.21574685
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C26H26N4/c1-20-8-5-6-13-24(20)23-12-7-9-21(18-23)19-29-15-14-25-27-28-26(30(25)17-16-29)22-10-3-2-4-11-22/h2-13,18H,14-17,19H2,1H3
• InChIKey: YFTASVJLGLRPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(2-methylphenyl)phenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{[3-(2-methylphenyl)phenyl]methyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(2'-methyl-3-biphenylyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6557636
• LogD (pH = 7.4): 4.4185534
• Log P: 5.107941
• Molar Refractivity: 134.6174 cm^3
• Polarizability: 48.83138 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.78
• LOG S: -5.77
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4