N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)acetamide

• ChemBase编号: 632461
• 分子式: C16H20ClFN4OS
• 平均质量: 370.8726032
• 单一同位素质量: 370.10303818
• SMILES: n1(nc(nc1CCNC(=O)C)CCSC)Cc1c(Cl)cccc1F
• Canonical SMILES: CSCCc1nc(n(n1)Cc1c(F)cccc1Cl)CCNC(=O)C
• InChI: InChI=1S/C16H20ClFN4OS/c1-11(23)19-8-6-16-20-15(7-9-24-2)21-22(16)10-12-13(17)4-3-5-14(12)18/h3-5H,6-10H2,1-2H3,(H,19,23)
• InChIKey: MLVPHTJLGRJQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{2-[(2-chloro-6-fluorophenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}ethyl)acetamide
• 别名: N-(2-{1-(2-chloro-6-fluorobenzyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.213049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9607005
• LogD (pH = 7.4): 2.9607563
• Log P: 2.960757
• 摩尔折射率: 107.4185 cm^3
• 极化性: 36.299995 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8