N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-fluorobenzamide

• ChemBase编号: 573759
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C14H17FN4OS/c1-4-21-14-18-17-12(19(14)3)9(2)16-13(20)10-5-7-11(15)8-6-10/h5-9H,4H2,1-3H3,(H,16,20)
• InChIKey: LZXQEDCULNXWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-4-fluorobenzamide
• 别名: N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.685849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2668924
• LogD (pH = 7.4): 2.2669191
• Log P: 2.2669194
• 摩尔折射率: 83.7807 cm^3
• 极化性: 30.597694 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.11
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4