2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2S)-oxolan-2-ylmethyl]acetamide

• ChemBase编号: 405351
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: n1c([nH]nc1C)SCC(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C10H16N4O2S/c1-7-12-10(14-13-7)17-6-9(15)11-5-8-3-2-4-16-8/h8H,2-6H2,1H3,(H,11,15)(H,12,13,14)/t8-/m0/s1
• InChIKey: IZGVLYLWKRDUDM-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2S)-oxolan-2-ylmethyl]acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-oxolan-2-ylmethyl]acetamide
• 别名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2S)-tetrahydrofuran-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.308745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43468875
• LogD (pH = 7.4): 0.38633284
• Log P: 0.43535662
• 摩尔折射率: 66.9819 cm^3
• 极化性: 25.225933 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: 0.55
• LOG S: -1.54
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5