3-(oxolan-2-yl)-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: 597109
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccccc1)C1OCCC1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H24N4O/c1-2-6-16(7-3-1)8-4-11-22-12-10-18-20-21-19(23(18)14-13-22)17-9-5-15-24-17/h1-4,6-8,17H,5,9-15H2/b8-4+
• InChIKey: KFSZXUIJSZKUAW-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-yl)-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-(oxolan-2-yl)-7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(2E)-3-phenyl-2-propen-1-yl]-3-(tetrahydro-2-furanyl)-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): 0.23904034
• LogD (pH = 7.4): 1.8158444
• Log P: 2.0991368
• Molar Refractivity: 97.8374 cm^3
• Polarizability: 36.546944 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -3.15
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4