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

• ChemBase编号: 402566
• 分子式: C22H20F5N5O2
• 平均质量: 481.418516
• 单一同位素质量: 481.15371601
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H20F5N5O2/c23-16-2-1-3-17(24)20(16)21(33)28-12-19-30-29-18-8-9-31(10-11-32(18)19)13-14-4-6-15(7-5-14)34-22(25,26)27/h1-7H,8-13H2,(H,28,33)
• InChIKey: RKLKJMWFQUWHNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.569939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0366784
• LogD (pH = 7.4): 2.8018074
• Log P: 3.5109956
• 摩尔折射率: 110.7562 cm^3
• 极化性: 41.373203 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6