N-(1-{7-[2-(2,5-difluorophenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide

• ChemBase ID: 361021
• Molecular Formular: C23H32F2N6O2
• Molecular Mass: 462.5359864
• Monoisotopic Mass: 462.25548073
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1c(ccc(c1)F)F)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)Cc1cc(F)ccc1F)NC(=O)CN(C)C)C
• InChI: InChI=1S/C23H32F2N6O2/c1-15(2)11-19(26-21(32)14-29(3)4)23-28-27-20-7-8-30(9-10-31(20)23)22(33)13-16-12-17(24)5-6-18(16)25/h5-6,12,15,19H,7-11,13-14H2,1-4H3,(H,26,32)
• InChIKey: HXTFVBSKJVUORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[2-(2,5-difluorophenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-(1-{7-[2-(2,5-difluorophenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• Synonyms: N~1~-(1-{7-[(2,5-difluorophenyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.558428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71537423
• LogD (pH = 7.4): 0.9223347
• Log P: 1.2768437
• Molar Refractivity: 122.9924 cm^3
• Polarizability: 46.103672 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -4.18
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6