N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]pent-4-enamide

• ChemBase编号: 454475
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCCN1CCOCC1)C
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C16H27N5O2S/c1-3-4-5-15(22)17-7-6-14-18-19-16(20(14)2)24-13-10-21-8-11-23-12-9-21/h3H,1,4-13H2,2H3,(H,17,22)
• InChIKey: UTPLEEHRJJVURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]pent-4-enamide
• IUPAC传统名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]pent-4-enamide
• 别名: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.340895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23749548
• LogD (pH = 7.4): 0.48687628
• Log P: 0.5114054
• 摩尔折射率: 99.4713 cm^3
• 极化性: 37.511726 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10