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

• ChemBase ID: 546895
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: n12c(nnc1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C16H20N4/c1-14(11-15-5-3-2-4-6-15)12-19-8-7-16-18-17-13-20(16)10-9-19/h2-6,11,13H,7-10,12H2,1H3/b14-11+
• InChIKey: WQDYFVRBFVODKY-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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]-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]-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): -0.6081164
• LogD (pH = 7.4): 1.14445
• Log P: 1.7758013
• Molar Refractivity: 83.939 cm^3
• Polarizability: 31.072866 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -2.56
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3