N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

• ChemBase ID: 829441
• Molecular Formular: C26H30ClN5O
• Molecular Mass: 464.0023
• Monoisotopic Mass: 463.21388829
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H30ClN5O/c1-20(28-25(33)13-12-21-8-4-2-5-9-21)26-30-29-24-14-15-31(16-17-32(24)26)19-23(27)18-22-10-6-3-7-11-22/h2-11,18,20H,12-17,19H2,1H3,(H,28,33)/b23-18-
• InChIKey: CQLVXSVRSHEGMC-NKFKGCMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• Synonyms: N-(1-{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]diazepin-3-yl}ethyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.657852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7428885
• LogD (pH = 7.4): 3.5989463
• Log P: 3.6346574
• Molar Refractivity: 135.4342 cm^3
• Polarizability: 51.052387 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -5.6
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8