2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 395663
• 分子式: C14H18FN5OS
• 平均质量: 323.3890232
• 单一同位素质量: 323.12160944
• SMILES: n1c([nH]nc1)SCCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCSc1ncn[nH]1)C
• InChI: InChI=1S/C14H18FN5OS/c1-20(2)12(10-4-3-5-11(15)8-10)13(21)16-6-7-22-14-17-9-18-19-14/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: PZEFNXMQIAPJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.5263314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21361534
• LogD (pH = 7.4): 1.2299125
• Log P: 1.2420336
• 摩尔折射率: 86.7518 cm^3
• 极化性: 32.401222 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.44
• LOG S: -2.79
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7