2-(3-fluorophenyl)-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: 468524
• 分子式: C23H23F4N5O
• 平均质量: 461.4552328
• 单一同位素质量: 461.18387326
• SMILES: n12c(nnc1CCN(Cc1cc(C(F)(F)F)ccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F4N5O/c24-19-6-2-3-16(12-19)13-22(33)28-14-21-30-29-20-7-8-31(9-10-32(20)21)15-17-4-1-5-18(11-17)23(25,26)27/h1-6,11-12H,7-10,13-15H2,(H,28,33)
• InChIKey: WSLAORODSVFQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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: 12.587658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5128569
• LogD (pH = 7.4): 2.245072
• Log P: 2.795196
• 摩尔折射率: 117.4946 cm^3
• 极化性: 42.805386 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: 2.19
• LOG S: -5.54
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6