3-[(2-hydroxyethyl)({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 822296
• 分子式: C16H17F3N4O3S
• 平均质量: 402.3913896
• 单一同位素质量: 402.09734608
• SMILES: S1(=O)(=O)CC(N(c2nc(c3cc(C(F)(F)F)ccc3)cnn2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)c1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3S/c17-16(18,19)12-3-1-2-11(8-12)14-9-20-22-15(21-14)23(5-6-24)13-4-7-27(25,26)10-13/h1-3,8-9,13,24H,4-7,10H2
• InChIKey: FQQJNPFJFDSIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-hydroxyethyl)({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-((1,1-dioxidotetrahydro-3-thienyl){5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.439512
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.85761416
• LogD (pH = 7.4): 0.85770005
• Log P: 0.8577012
• 摩尔折射率: 94.5414 cm^3
• 极化性: 36.04741 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.37
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5