2,6-difluoro-N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase ID: 410311
• Molecular Formular: C24H25F2N5O2
• Molecular Mass: 453.4844064
• Monoisotopic Mass: 453.19763151
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(cc1)OC)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C24H25F2N5O2/c1-33-18-9-7-17(8-10-18)4-3-12-30-13-11-21-28-29-22(31(21)15-14-30)16-27-24(32)23-19(25)5-2-6-20(23)26/h2-10H,11-16H2,1H3,(H,27,32)/b4-3+
• InChIKey: XRNLNZOHPINYHC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2,6-difluoro-N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: 2,6-difluoro-N-({7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.569849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5872989
• LogD (pH = 7.4): 2.2044454
• Log P: 2.5321286
• Molar Refractivity: 124.4677 cm^3
• Polarizability: 45.379215 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -5.45
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6