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

• ChemBase编号: 587486
• 分子式: C21H28F3N5O
• 平均质量: 423.4751296
• 单一同位素质量: 423.2245952
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C(F)(F)F)cc1)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F)NC(=O)C)C
• InChI: InChI=1S/C21H28F3N5O/c1-14(2)12-18(25-15(3)30)20-27-26-19-8-9-28(10-11-29(19)20)13-16-4-6-17(7-5-16)21(22,23)24/h4-7,14,18H,8-13H2,1-3H3,(H,25,30)
• InChIKey: MOJABNPCIKVSHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20199537
• LogD (pH = 7.4): 1.9628391
• Log P: 2.6410286
• 摩尔折射率: 110.7238 cm^3
• 极化性: 40.849445 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: -4.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5