1-[2-(4-fluorophenyl)azetidin-1-yl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 705244
• 分子式: C15H15FN4O2S
• 平均质量: 334.3686032
• 单一同位素质量: 334.08997496
• SMILES: N1(C(CC1)c1ccc(cc1)F)C(=O)CSc1nc(c(nn1)C)O
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CSc1nnc(c(n1)O)C
• InChI: InChI=1S/C15H15FN4O2S/c1-9-14(22)17-15(19-18-9)23-8-13(21)20-7-6-12(20)10-2-4-11(16)5-3-10/h2-5,12H,6-8H2,1H3,(H,17,19,22)
• InChIKey: FCLRTOIYVYEVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)azetidin-1-yl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)azetidin-1-yl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
• 别名: 3-({2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}thio)-6-methyl-1,2,4-triazin-5-ol

理论计算性质

JChem

• Acid pKa: 11.823603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4216532
• LogD (pH = 7.4): 1.4216505
• Log P: 1.4216669
• 摩尔折射率: 87.4198 cm^3
• 极化性: 32.148293 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.48
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4