N'-(2-fluoro-5-methylphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanediamide

• ChemBase编号: 675269
• 分子式: C15H18FN5O2S
• 平均质量: 351.3991232
• 单一同位素质量: 351.11652406
• SMILES: n1c([nH]nc1)SCCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H18FN5O2S/c1-10-2-3-11(16)12(8-10)20-14(23)5-4-13(22)17-6-7-24-15-18-9-19-21-15/h2-3,8-9H,4-7H2,1H3,(H,17,22)(H,20,23)(H,18,19,21)
• InChIKey: LBRRYPUFNIDFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 7.4075007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5756199
• LogD (pH = 7.4): 1.2938536
• Log P: 1.5808426
• 摩尔折射率: 93.1767 cm^3
• 极化性: 33.904305 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.18
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8