2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 463429
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C16H25N5O3S/c1-2-13-17-16(19-18-13)25-11-14(22)20-6-4-7-21(9-8-20)15(23)12-5-3-10-24-12/h12H,2-11H2,1H3,(H,17,18,19)
• InChIKey: JYYKYOLOTBPHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5361181
• LogD (pH = 7.4): 0.4807828
• Log P: 0.5368849
• 摩尔折射率: 97.1772 cm^3
• 极化性: 36.768764 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.52
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5