7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 845870
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C24H28N4/c1-20(18-22-10-6-3-7-11-22)19-27-15-14-24-26-25-23(28(24)17-16-27)13-12-21-8-4-2-5-9-21/h2-11,18H,12-17,19H2,1H3/b20-18+
• InChIKey: DEOBDHDSCCIEEE-CZIZESTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-(2-phenylethyl)-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): 1.7995473
• LogD (pH = 7.4): 3.5515382
• Log P: 4.1777744
• Molar Refractivity: 117.7026 cm^3
• Polarizability: 44.23101 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.82
• LOG S: -5.13
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6