2-phenyl-N-[(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide

• ChemBase编号: 403700
• 分子式: C23H24F3N5O
• 平均质量: 443.4647696
• 单一同位素质量: 443.19329507
• SMILES: n12c(nnc1CCN(Cc1cc(C(F)(F)F)ccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N5O/c24-23(25,26)19-8-4-7-18(13-19)16-30-10-9-20-28-29-21(31(20)12-11-30)15-27-22(32)14-17-5-2-1-3-6-17/h1-8,13H,9-12,14-16H2,(H,27,32)
• InChIKey: NZPYEOOXAXUGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• IUPAC传统名: 2-phenyl-N-[(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• 别名: 2-phenyl-N-({7-[3-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.265652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37015456
• LogD (pH = 7.4): 2.1023726
• Log P: 2.6524942
• 摩尔折射率: 117.2782 cm^3
• 极化性: 43.03873 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6