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

• ChemBase ID: 828586
• Molecular Formular: C22H23ClN4
• Molecular Mass: 378.89782
• Monoisotopic Mass: 378.16112444
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)Cc1ccccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C22H23ClN4/c23-20(15-18-7-3-1-4-8-18)17-26-12-11-21-24-25-22(27(21)14-13-26)16-19-9-5-2-6-10-19/h1-10,15H,11-14,16-17H2/b20-15-
• InChIKey: BRDXIJOHKGCNJS-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[(2Z)-2-chloro-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-benzyl-7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-benzyl-7-[(2Z)-2-chloro-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): 2.7331545
• LogD (pH = 7.4): 3.6806552
• Log P: 3.7266076
• Molar Refractivity: 113.5358 cm^3
• Polarizability: 42.40507 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -4.43
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5