2-{1-[(4-fluorophenyl)methyl]-5-[1-(pyridin-2-ylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 426933
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(F)cc1)C(Sc1ncccc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(Sc1ccccn1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5OS/c1-12(26-17-4-2-3-9-21-17)18-22-16(10-15(20)25)23-24(18)11-13-5-7-14(19)8-6-13/h2-9,12H,10-11H2,1H3,(H2,20,25)
• InChIKey: OTCZTYFBKIXZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-[1-(pyridin-2-ylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-5-[1-(pyridin-2-ylsulfanyl)ethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-fluorobenzyl)-5-[1-(pyridin-2-ylthio)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.96037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2184975
• LogD (pH = 7.4): 3.221207
• Log P: 3.2212417
• 摩尔折射率: 111.2518 cm^3
• 极化性: 37.623714 Å^3
• 极化表面积: 86.69 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: 1.74
• LOG S: -3.39
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7