N,N-dimethyl-2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-1-yl)acetamide

• ChemBase编号: 360963
• 分子式: C18H21F3N6O
• 平均质量: 394.3941496
• 单一同位素质量: 394.17289398
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N6O/c1-25(2)16(28)12-26-7-9-27(10-8-26)17-23-15(11-22-24-17)13-3-5-14(6-4-13)18(19,20)21/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: VXHOCOIHZMSCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-1-piperazinyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99104106
• LogD (pH = 7.4): 1.7091483
• Log P: 1.7332319
• 摩尔折射率: 101.4484 cm^3
• 极化性: 37.526695 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4