(2R)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}oxolane-2-carboxamide

• ChemBase编号: 598319
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: n1c([nH]nc1C)SCCNC(=O)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H16N4O2S/c1-7-12-10(14-13-7)17-6-4-11-9(15)8-3-2-5-16-8/h8H,2-6H2,1H3,(H,11,15)(H,12,13,14)/t8-/m1/s1
• InChIKey: XSPLSXWHQUPPQV-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}oxolane-2-carboxamide
• 别名: (2R)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.357574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6322772
• LogD (pH = 7.4): 0.58879596
• Log P: 0.6328771
• 摩尔折射率: 67.1126 cm^3
• 极化性: 25.224604 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.76
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5