2-fluoro-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 738657
• 分子式: C16H21FN4OS
• 平均质量: 336.4275432
• 单一同位素质量: 336.14201053
• SMILES: n1(c(nnc1CCNC(=O)c1c(F)cccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C16H21FN4OS/c1-11(2)10-23-16-20-19-14(21(16)3)8-9-18-15(22)12-6-4-5-7-13(12)17/h4-7,11H,8-10H2,1-3H3,(H,18,22)
• InChIKey: WTYGIOYZNGHEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 2-fluoro-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 2-fluoro-N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.260631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8226058
• LogD (pH = 7.4): 2.8226619
• Log P: 2.822663
• 摩尔折射率: 92.9818 cm^3
• 极化性: 34.264458 Å^3
• 极化表面积: 59.81 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: 1.29
• LOG S: -5.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6