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

• ChemBase编号: 819816
• 分子式: C18H17ClFN5O
• 平均质量: 373.8118832
• 单一同位素质量: 373.11056609
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(ncc1)CC)Cc1c(Cl)cccc1F
• Canonical SMILES: CCc1nccc(c1)c1nc(nn1Cc1c(F)cccc1Cl)CC(=O)N
• InChI: InChI=1S/C18H17ClFN5O/c1-2-12-8-11(6-7-22-12)18-23-17(9-16(21)26)24-25(18)10-13-14(19)4-3-5-15(13)20/h3-8H,2,9-10H2,1H3,(H2,21,26)
• InChIKey: XQOAMKDDHYLQHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2994518
• LogD (pH = 7.4): 3.3295763
• Log P: 3.3299751
• 摩尔折射率: 118.7231 cm^3
• 极化性: 37.054287 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6