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

• ChemBase ID: 536751
• Molecular Formular: C26H31N5O
• Molecular Mass: 429.55724
• Monoisotopic Mass: 429.25286064
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccccc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)C/C=C/c1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O/c1-21(27-25(32)15-14-23-11-6-3-7-12-23)26-29-28-24-16-18-30(19-20-31(24)26)17-8-13-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,27,32)/b13-8+
• InChIKey: ZVURMIMNMCSOSV-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4475129
• LogD (pH = 7.4): 3.0671654
• Log P: 3.3978941
• Molar Refractivity: 130.718 cm^3
• Polarizability: 49.242115 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: 2.28
• LOG S: -5.51
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8