2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 577795
• 分子式: C15H20FN5OS
• 平均质量: 337.4156032
• 单一同位素质量: 337.13725951
• SMILES: n1(c(nnc1)SCCNC(=O)C(c1c(F)cccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCSc1nncn1C)C
• InChI: InChI=1S/C15H20FN5OS/c1-20(2)13(11-6-4-5-7-12(11)16)14(22)17-8-9-23-15-19-18-10-21(15)3/h4-7,10,13H,8-9H2,1-3H3,(H,17,22)
• InChIKey: RLSFOSXQGJOBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.99053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35334387
• LogD (pH = 7.4): 1.134387
• Log P: 1.1632745
• 摩尔折射率: 91.958 cm^3
• 极化性: 34.166603 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7