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

• ChemBase ID: 363933
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-29-22-12-9-21(10-13-22)8-5-16-27-17-15-24-26-25-23(28(24)19-18-27)14-11-20-6-3-2-4-7-20/h2-10,12-13H,11,14-19H2,1H3/b8-5+
• InChIKey: UAGJPJZOXXKFIE-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-3-(4-methoxyphenyl)prop-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)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(2E)-3-(4-methoxyphenyl)-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: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7525349
• LogD (pH = 7.4): 3.4037106
• Log P: 3.776742
• Molar Refractivity: 119.8838 cm^3
• Polarizability: 44.877506 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.34
• LOG S: -4.98
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6