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

• ChemBase编号: 705966
• 分子式: C16H21FN4OS
• 平均质量: 336.4275432
• 单一同位素质量: 336.14201053
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)F)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN4OS/c1-11(2)10-23-16-20-19-14(21(16)3)8-9-18-15(22)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)
• InChIKey: LPTNOEBILWTSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 4-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: 14.761333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8226058
• LogD (pH = 7.4): 2.8226624
• Log P: 2.822663
• 摩尔折射率: 92.9818 cm^3
• 极化性: 34.26233 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: 1.7
• LOG S: -5.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6