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

• ChemBase ID: 474453
• Molecular Formular: C23H26N4
• Molecular Mass: 358.47934
• Monoisotopic Mass: 358.21574685
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H26N4/c1-3-8-20(9-4-1)12-7-16-26-17-15-23-25-24-22(27(23)19-18-26)14-13-21-10-5-2-6-11-21/h1-12H,13-19H2/b12-7+
• InChIKey: ILBINNCPZCMFQN-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-(2-phenylethyl)-7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-(2-phenylethyl)-7-[(2E)-3-phenyl-2-propen-1-yl]-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): 1.8463975
• LogD (pH = 7.4): 3.5216851
• Log P: 3.9344132
• Molar Refractivity: 113.4206 cm^3
• Polarizability: 42.385105 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: 3.28
• LOG S: -5.21
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6